Welcome @ Computational Inorganic Chemistry Group
2021
(16) Mechanistically Guided One Pot Synthesis of Phosphine-phosphite and Its Implication in Asymmetric Hydrogenation
Sen, A.; Kumar, R.; Pandey, S.; Raj, K. V.; Kumar, P.; Vanka, K.; Chikkali, S. H.
EurJOC, 2021, DOI: 10.1002/ejoc.202101447
(15) Computational Insights into the Role of External and Local Electric Fields in Macrocyclic Chemical and Biological Systems
Mukherjee, A.; Ghule, S.; Vanka, K.
ChemPhysChem, 2021, DOI: 10.1002/cphc.202100581
(14) Deoxygenative hydroboration of primary and secondary amides: a catalyst-free and solvent-free approach
Kumar, R.; Bisai, M. K.; Jain, S.; Vanka, K.; Sen, S. S.
Chem. Commun., 2021,57, 10596-10599
(13) Total synthesis of the pseudoindoxyl class of natural products
Dhote, P. S.; Patel, P.; Vanka, K.; Ramana, C. V.
Org. Biomol. Chem., 2021,19, 7970-7994
(12) Phosphite mediated asymmetric N to C migration for the synthesis of chiral heterocycles from primary amines
Rani, S.; Dash, S. R.; Bera, A.; Alam, Md. N.; Vanka, K., Maity, P.
Chem. Sci., 2021,12, 8996-9003
(11) Readily available lithium compounds as catalysts for the hydroboration of carbodiimides and esters
Bisai, M. K.; Gour, K.; Das, T.; Vanka, K.; Sen, S. S.
Journal of Organometallic Chemistry 2021, 949, 121924.
(10) Insights Into Chemical Reactions at the Beginning of the Universe: From HeH+ to H3+
Dash, S. R.; Das, T.; Vanka, K.
Front. Chem., 2021. DOI: 10.3389/fchem.2021.679750
(9) Gold-Catalyzed Complementary Nitroalkyne Internal Redox Process: A DFT Study
Raj, K. V.; Dhote, P. S.; Vanka. K.; Ramana, C. V.
Front. Chem., 2021. DOI: 10.3389/fchem.2021.689780
(8) Synthesis of four diastereomers of notoryne and their 13C NMR chemical shifts analysis
Senapati, S.; Das, S.; Dixit, R.; Vanka, K.; Ramana, C. V.
(7) Unsymmetrical sp2-sp3 Disilenes
Bisai, M. K.; Das, T.; Vanka, K.; Gonnade, R.; Sen, S. S.
Angew. Chem. Int. Ed.. Accepted Author Manuscript. DOI: 10.1002/anie.202107847
(6) An easy and practical approach to access multifunctional cylcopentadiene- and cyclopentene-spirooxindoles via [3 + 2] annulation
Warghude, P. K.; Sabale, A. S.; Dixit, R.; Vanka, K.; Bhat, R. G.
Org. Biomol. Chem., 2021, Advance Article
(5) Substrate, Catalyst, and Solvent: The Triune Nature of Multitasking Reagents in Hydroboration and Cyanosilylation
Dixit, R.; Bisai, M. K.; Yadav, S.; Yadav, V.; Sen, S. S.; Vanka, K.
Organometallics 2021, 40, 8, 1104–1112
(4) Lithium compound catalyzed deoxygenative hydroboration of primary, secondary and tertiary amides
Bisai, M. K.; Gour, K.; Das, T.; Vanka, K.; Sen, S. S.
Dalton Trans., 2021,50, 2354-2358
(3) Diverse Reactivity of Hypersilylsilylene with Boranes and Three-Component Reactions with Aldehyde and HBpin
Bisai, M. K.; Swamy, V. S. V. S. N.; Raj, K. V.; Vanka, K.; Sen, S. S.
Inorg. Chem. 2021, 60, 3, 1654–1663
(2) [1,3]-Claisen Rearrangement via Removable Functional Group Mediated Radical Stabilization
Alam, Md. N.; Dash, S. R.; Mukherjee, A.; Pandole, S.; Marelli, U. K.; Vanka, K.; Maity, P.
Org. Lett. 2021, 23, 3, 890–895
(1) Diverse reactivity of carbenes and silylenes towards fluoropyridines
Kundu, G.; Ajithkumar, V. S.; Bisai, M. K.; Tothadi, S.; Das, T.; Vanka, K.; Sen, S. S.
Chem. Commun., 2021,57, 4428-4431
2020
(10) Insights into the Nature of Self‐Extinguishing External Donors for Ziegler‐Natta Catalysis: A Combined Experimental and DFT Study
Raj, K. V.; Kumawat, J.; Dhamaniya, S.; Subaramanian, M.; Balaraman, E.; Gupta, V. K.; Vanka, K.; Grubbs, R. H.
ChemCatChem 2020, DOI: 10.1002/cctc.202001493
(9) Five concomitant polymorphs of a green fluorescent protein chromophore (GFPc) analogue: understanding variations in photoluminescence with π-stacking interactions
Mali, B. P.; Dash, S. R.; Nikam, S. B.; Puthuvakkal, A.; Vanka, K.; Manoj, K.; Gonnade, R. G.
Acta Crystallographica Section B, 2020, DOI: 10.1107/S2052520620010343
(8) Unraveling the Hidden Role of the Counter Anion in “Cation in a Cage” Systems
Mukherjee, A.; Ghule, S.; Tiwari, M. K.; Vanka, K.
J. Phys. Chem. A ,2020, DOI:10.1021/acs.jpca.0c06995
(7) The Effect of Solvent-Substrate Non-covalent Interactions on the Diastereoselectivity in the Intramolecular Carbonyl-Ene and the Staudinger [2+2] Cycloaddition Reactions
Jain, S.; Vanka, K.
J. Phys. Chem. A 2020, 10.1021/acs.jpca.0c05738
(6) Amidinato Germylene‐Zinc Complexes: Synthesis, Bonding, and Reactivity
Yadav, S.; Kumar, R.; Raj, K. V.; Yadav, P.; Vanka, K.; Sen, S. S.
Chem. Asian J.. doi:10.1002/asia.202000807
(5) Highly efficient chemoselective N-tert butoxycarbonylation of aliphatic/aromatic/heterocyclic amines using diphenylglycoluril as organocatalyst
Awasthi, A.; Mukherjee, A.; Singh, M.; Rathee, G.; Vanka, K.; Chandra, R.
Tetrahedron, 2020, 76, 131223.
(4) Access to diverse germylenes and a six-membered dialane with a flexible β-diketiminate
Pahar, S.; Swamy, V. S. V. S. N.; Das, T.; Gonnade, R. G.; Vanka, K.; Sen, S. S.
Chem. Commun., 2020, Advance Article
(3) Catalytic reductive deoxygenation of esters to ethers driven by hydrosilane activation through non-covalent interactions with a fluorinated borate salt
Rysak, V.; Dixit, R.; Trivelli, X.; Merle, N.; Agbossou-Niedercorn, F.; Vanka, K.; Michon, C.
Catal. Sci. Technol., 2020,10, 4586-4592
(2) Transmetallation vs adduct: Diverse reactivity of N,O-ketiminato germylene with [Cp*MCl2]2 (M = Rh or Ir; Cp* = η5-C5Me5) and MCl5 (M = Nb and Ta)
Raghavendra, B.; Bakthavachalam, K.; Das, T.; Rosinel, T.; Sen, S. S.; Vanka, K.; Ghosh, S.
Journal of Organometallic Chemistry, 2020, 911, 121142.
(1) A Tale of Biphenyl and Terphenyl Substituents for Structurally Diverse Ketiminato Magnesium, Calcium and Germanium Complexes
Kumar, R.; Yadav, S.; Gour, K.; Sangtani, E.; Dash, S. R.; Raja, A.; Vanka, K.; Gonnade, R. G.; Sen, S. S.
Chemistry – An Asian Journal, 2020, DOI: 10.1002/asia.201901801
2019
(9) Tris-heteroleptic ruthenium(II) polypyridyl complexes: Synthesis, structural characterization, photophysical, electrochemistry and biological properties
Bhat, S. S.; Kumbhar, A. S.; Purandare, N.; Khan, A.; Grampp, G.; Lonnecke, P.; Hawkins, E. H.; Dixit, R.; Vanka, K.
Journal of Inorganic Biochemistry, 2019, DOI: 10.1016/j.jinorgbio.2019.110903
(8) Diastereoselective Multi-Component tandem condensation: Synthesis of 2-amino-4-(2-furanone)-4H-chromene-3-carbonitriles
Gupta, V.; Sahu, D.; Jain, S.; Vanka, K.; Singh, R. P.
Org. Biomol. Chem., 2019, DOI: 10.1039/C9OB01345H
(7) Lithium compounds as single site catalysts for hydroboration of alkenes and alkynes
Bisai, M. K.; Yadav, S.; Das, T.; Vanka, K.; Sen, S. S.
Chem. Commun., 2019, DOI: 10.1039/C9CC05783H
(6) Insights Into the Origin of Life: Did It Begin from HCN and H2O?
Das, T.; Ghule, S.; Vanka, K.
ACS Cent. Sci., 2019, DOI: 10.1021/acscentsci.9b00520
(5) Can the solvent enhance the rate of chemical reactions through C–H/π interactions? insights from theory
Jain, S.; Vanka, K.
Phys. Chem. Chem. Phys., 2019, DOI: 10.1039/C9CP02646K
(4) Synthesis and Reactivity of a Hypersilylsilylene
Bisai, M. K.; Swamy, V. S. V. S. N.; Das, T.; Vanka, K.; Gonnade, R. G.; Sen, S. S.
Inorg. Chem. 2019, DOI: 10.1021/acs.inorgchem.9b00418
(3) Metal-Free Regioselective Cross Dehydrogenative Coupling of Cyclic Ethers and Aryl Carbonyls
Mane, K. D.; Mukherjee, A.; Vanka, K. Suryavanshi, G.
J. Org. Chem., 2019, 84 (4), pp 2039–2047
(2) Silylene induced cooperative B–H bond activation and unprecedented aldehyde C–H bond splitting with amidinate ring expansion
Swamy, V. S. V. S. N.; Raj, K. V.; Vanka, K.; Sen, S. S.; Roesky, H. W.
Chem. Commun., 2019, doi/10.1039/C9CC00296K
(1) C−F Bond Activation by a Saturated N‐Heterocyclic Carbene: Mesoionic Compound Formation and Adduct Formation with B(C6F5)3
Pait, M.; Kundu, G.; Tothadi, S.; Karak, S.; Jain, S.; Vanka, K.; Sen, S. S.
Angewandte Chemie, International Edition, 2019, doi/10.1002/anie.201814616
2018
(11) Paintable Room Temperature Phosphorescent Liquid Formulations of Alkylated Bromonaphthalimide
Goudappagouda; Manthanath, A.; Wakchaure, V. C.; Ranjeesh, K. C.; Das, T. Vanka, K. Nakanishi, T.; Sukumaran, S. B.
Angewandte Chemie, International Edition, 2018, doi/10.1002/anie.201811834
(10) Alkaline Earth Metal Compounds of Methylpyridinato β-Diketiminate Ligands and Their Catalytic Application in Hydroboration of Aldehydes and Ketones
Yadav, S.; Dixit, R.; Bisai, M. K.; Vanka, K.; Sen, S. S.
Organometallics, DOI: 10.1021/acs.organomet.8b00568
(9) Twelve‐Armed Hexaphenylbenzene‐Based Giant Supramolecular Framework for Entrapping Guest Molecules
Madhu, S.; Gonnade, R. G.; Das, T.; Vanka, K.; Sanjayan, G. J.
ChemPlusChem, 2018, 83, 1032–1037
(8) Mechanism of Nickel(II)-Catalyzed C(2)–H Alkynylation of Indoles with Alkynyl Bromide
Khake, S. M.; Jain, S.; Patel, U. N.; Gonnade, R. G.; Vanka, K.; Punji, B.
Organometallics, 2018, 37 (13), 2037–2045
(7) B(C6F5)3: Catalyst or Initiator? Insights from Computational Studies into Surrogate Silicon Chemistry
ACS Catal., 2018, 8 (7), pp 6163–6176
(6) Mechano-Responsive Room Temperature Luminescence Variations of Boron Conjugated Pyrene in Air
Wakchaure, V. C.; Ranjeesh, K. C.; Goudappagouda, Das, T.; Vanka, K.; Gonnade, R.; Babu, S. S.
Chem. Commun., 2018,54, 6028-6031
(5) Easily accessible lithium compounds catalyzed mild and facile hydroboration and cyanosilylation of aldehydes and ketones
Bisai, M. K.; Das, T.; Vanka, K.; Sen, S. S.
Chem. Commun., 2018,54, 6843-6846
(4) Iron Catalyzed Hydroformylation of Alkenes under Mild Conditions: Evidence of an Fe(II) Catalyzed Process.
Pandey, S.; Raj, K. V.; Shinde, D. R.; Vanka, K.; Kashyap, V.; Kurungot, S.; Vinod, C. P.; Chikkali, S. H.
J. Am. Chem. Soc., 2018, 140 (12), pp 4430–4439
(3) Access to Silicon(II)– and Germanium(II)–Indium Compounds
Pahar, S.; Karak, S.; Pait, M.; Raj, K. V.; Vanka, K.; Sen, S. S.
Organometallics, 2018, 37 (7), pp 1206–1213
(2) Mechanistic Aspects of Pincer Nickel(II)-Catalyzed C–H Bond Alkylation of Azoles with Alkyl Halides
Patel, U. N.; Jain, S.; Pandey, D. K.; Gonnade, R. G.; Vanka, K.; Punji, B.
Organometallics, 2018, 37 (6), pp 1017–1025
(1) What Drives the H-abstraction Reaction in Bio-mimetic Oxoiron-bTAML Complexes? A Computational Investigation.
Mukherjee, A.; Pattanayak, S.; Gupta, S. S.; Vanka, K.
PCCP (2018), DOI: 10.1039/C8CP01333K
2017
(1) Role of the (104) MgCl2 Lateral Cut in Ziegler–Natta Catalysis: A Computational Investigation.
Kumawat, J.; Gupta, V. K.; Vanka, K.
Journal of Physical Chemistry C (2017), DOI: 10.1021/acs.jpcc.7b07893
Yadav, S.; Dixit, R.; Vanka, K.; Sen, S. S.
Chemistry - A European Journal (2017), DOI: 10.1002/chem.201705795
(3) Understanding Ziegler–Natta catalysis through your laptop.
Raj, K. V.; Vanka, K.
(4) p-Selective (sp2)-C-H Functionalization for Acylation/Alkylation Reaction using Organic Photoredox Catalysis.
Pandey, G.; Tiwari, S. K.; Singh, B.; Vanka, K.; Jain, S.
Chemical Communications (2017), DOI: 10.1039/C7CC07529D
(5) Understanding interactions between lignin and ionic liquids with experimental and theoretical studies during catalytic depolymerisation.
Singh, S. K.; Banerjee, S.; Vanka, K.; Dhepe, P. L.
Catalysis Today (2017), DOI: 10.1016/j.cattod.2017.09.050
(6) The Unusual Role of Aromatic Solvent in Single- Site AluminumI Chemistry: Insights from Theory.
Jain, S.; Vanka, K.
Chemistry - A European Journal (2017), 23, 13957-13963.
(7) C(sp3) - F, C(sp2) - F and C(sp3) - H bond activation at silicon(II) centers.
Swamy, V. S. V. S. N.; Parvin, N.; Raj, K. V.; Vanka, K.; Sen, S.S.
Chemical Communications (2017), 53(71), 9850-9853
(8) Mixed- Stack Charge Transfer Crystals of Pillar[5] quinone and Tetrathiafulvalene Exhibiting Ferroelectric Features.
Shivakumar, K.I.; Swathi, K.; Goudappagouda; Das, C. T.; Kumar, A.; Makde, R. D.; Vanka, K.; Narayan, K. S.; Babu, S. S.; Sanjayan, G. J.
Chemistry - A European Journal (2017), 23(51), 12630-12635
(9) Less Frustration, More Activity- Theoretical Insights into Frustrated Lewis Pairs for Hydrogenation Catalysis.
Mane, V. M.; Vanka, K.
ChemCatChem (2017), 9(15), 3013-3022
(10) Electronic Control on Linear versus Branched Alkylation of 2- /3- Aroylbenzofurans with Acrylates: Combined DFT and Synthetic Studies.
Srinivas, K.; Dangat, Y.; Kommagalla, Y.; Vanka, K.; Ramana, V. C.
Chemistry - A European Journal (2017), 23(31), 7570-7581
(11) Secondary Interactions Arrest the Hemiaminal Intermediate To Invert the Modus Operandi of Schiff Base Reaction: A Route to Benzoxazinones.
Patel,K.; Deshmukh, S. S.; Bodkhe,D.; Mane, M.; Vanka, K.; Shinde, D.; Pattuparambil R.; Nandi, S.; Vaidhyanathan, R.; Chikkali, S. H.
Journal of Organic Chemistry (2017), 82(8), 4342-4351
(12) DBU- Mediated Diastereoselective Aldol- Type Cyanomethylation of Isatins.
Rao, V. U. B.; Kumar, K.; Das, T.; Vanka, K.; Singh, R. P.
Journal of Organic Chemistry (2017), 82(8), 4489-4496
(13) A porous porphyrin organic polymer (PPOP) for visible light triggered hydrogen production.
Mukherjee, G.; Thote, J.; Aiyappa, H. B.; Kandambeth, S.; Banerjee, S.; Vanka, K.; Banerjee, R.
Chemical Communications (Cambridge, United Kingdom) (2017), 53(32), 4461-4464
(14) Interplaying anions in a supramolecular metallohydrogel to form metal organic frameworks.
Karak, S.; Kumar, S.; Bera, S.; Diaz, D. D.; Banerjee, S.; Vanka, K.; Banerjee, R.
Chemical Communications (Cambridge, United Kingdom) (2017), 53(26), 3705-3708
(15) Transition metal free catalytic hydroboration of aldehydes and aldimines by amidinato silane.
Bisai, K. M.; Pahar, S.; Das, T.; Vanka, K.; Sen, S. S.
Dalton Transactions (2017), 46(8), 2420-2424
(16) Odd- Even Alternation in Tautomeric Porous Organic Cages with Exceptional Chemical Stability.
Bera, S.; Basu, A.; Tothadi, S.; Garai, B.; Banerjee, S.; Vanka, K.; Banerjee, R.
Angewandte Chemie, International Edition, 2017, 56(8), 2123-2126
(17) Exploiting directional long-range secondary forces for regulating electrostatic-dominated noncovalent interactions.
Tiwari, K.M. and Kumar, V.
Chemical science, 2017, advanced article, DOI 10.1039/C6SC03642B
(18) Molecular motifs for additives that retard PEO crystallization.
Shrivastava, S. D.; Kavalakal M. E.; Rajamohanan,P. R.; Ajithkumar, T. G.; Kumar, V.; Kumaraswamy, G.
Polymer Engineering and Science DOI: 10.1002/pen.24462
2016
(1)Au(I)/Ag(I) co-operative catalysis: interception of Ag-bound carbocations with α-gold(I) enals in the imino-alkyne cyclizations with N-allenamides.
Bagle, N.P.; Mane, V.M.; Vanka, K.; Shinde, R.D.; Shaikh, R.S.; Gonnade, R.G. and Patil, T.N.
Chem. Commun., 2016,52, 14462-14465 DOI: 10.1039/C6CC08385D
(4)Intramolecular Dehydrogenative Coupling of 2,3-Diaryl Acrylic Compounds: Access to Substituted Phenanthrenes.
Gupta, V.; Bhaskara Rao, U.V.; Das, T.; Vanka, K. and Singh, P.R.
J. Org. Chem., 2016, 81 (13), pp 5663–5669, DOI: 10.1021/acs.joc.6b00507
(5)Reductive nitrosylation of nickel(II) complex by nitric oxide followed by nitrous oxide release.
Ghosh, S.; Deka, H.; Dangat, B.Y.; Saha, S.; Gogoi, K.; Vanka, K.; and Mondal, B.
Dalton Trans., 2016,45, 10200-10208, DOI: 10.1039/C6DT00826G
(6)Facile access to a Ge(II) dication stabilized by isocyanides.
Swamy, N.S.V.S.V.; Yadav, S.; Pal, S.; Das, T.; Vanka, K.; and Sakya, S. S.
Chem. Commun., 2016,52, 7890-7892, DOI: 10.1039/C6CC03789E
(7)Exploration of the diastereoselectivity in an unusual Grignard reaction and its application towards the synthesis of styryl lactones 7-epi-(+)-goniodiol and 8-epi-(−)-goniodiol.
Chavan, P.S.; Khatod, S.H.; Das, T.; and Vanka, K.
RSC Adv., 2016,6, 50721-50725, DOI: 10.1039/C6RA03192G
(8)Effect of Donors on the Activation Mechanism in Ziegler–Natta Catalysis: A Computational Study.
Kumawat, J.; Gupta, K.V.; Vanka, k.
ChemCatChem (2016), DOI: 10.1002/cctc.201600281
(9) Additive Mediated Syn- Anti Conformational Tuning at Nucleation to Capture Elusive Polymorphs: Remarkable Role of Extended π- Stacking Interactions in Driving the Self- Assembly
Gawade, R.L.; Chakravarty, D.K.; Kotmale, A.; Sangtani, E.; Joshi, P.V.; Ahmed, A.; Mane, V.M.; Das, S.; Vanka, K.; Rajamohanan, P.R.; Vedavati G. P., and Gonnade, G.R.
Crystal Growth & Design (2016), 16(4), 2416-2428
(10)Decoding the Morphological Diversity in Two Dimensional Crystalline Porous Polymers by Core Planarity Modulation
Halder, A.; Kandambeth, S.; Biswal, B. P.; Kaur, G.; Roy, N. C.; Addicoat, M.; Salunke, J. K.; Banerjee, S.; Vanka, K.; Heine, T.
Angewandte Chemie, International Edition (2016),
(11) Mechanistic Insights into Pincer- Ligated Palladium- Catalyzed Arylation of Azoles with Aryl Iodides: Evidence of a Pd(II) - Pd(IV) - Pd(II) Pathway
Khake, S.M.; Jagtap, R.A.; Dangat, B.Y.; Gonnade, R.G.; Vanka, K.; Punji, B.
Organometallics (2016), 35(6), 875-886
(12)Small Molecule Activation by Constrained Phosphorus Compounds: Insights from Theory
Pal, A.; Vanka, K.
Inorganic Chemistry (2016), 55(2), 558-565
(13)Exploring the reducing role of boron: added insights from theory
Dangat, Y.; Vanka, K.
Dalton Transactions (2016), 45(14), 5978-5988
(14)Unraveling origins of the heterogeneous curvature dependence of polypeptide interactions with carbon nanostructures
Jana, A.K.; Tiwari, K.M.; Vanka, K.; Sengupta, N.
Physical Chemistry Chemical Physics (2016), 18(8), 5910-5924
(15)Exploring activity differences between the hydroformylation catalysts: Insights from theory.
Dangat, Y.; Rizvi, M. A.; Pandey, P.; Vanka, K.
Journal of Organometallic Chemistry (2016), 801, 30-41
2015
(1)Mechanism of Oxygen Atom Transfer from FeV(O) to Olefins at Room Temperature.
Singh, K.K.; Tiwari, K.M.; Dhar, B.B.; Vanka, K. and Sen Gupta, S.
Inorg. Chem., 2015, 54 (13), pp 6112–6121 DOI: 10.1021/ic503053q
(2)Can main group systems act as superior catalysts for dihydrogen generation reactions? A computational investigation.
Kuriakose, N. and Vanka, K.
Dalton Trans., 2016, Advance Article DOI:10.1039/C5DT01058F
(3)Can substituted allenes be highly efficient leaving groups in catalytic processes? A computational investigation
Kuriakose, N. And Vanka, K.
Journal of Computational Chemistry., 36(11), 795 - 804 (2015), DOI:10.1002/jcc.23855.
(4)Silica microspheres containing high density surface hydroxyl groups as efficient epoxidation catalysts
Chandra, P.; Doke, S.D.; Umbarkar, B. S.; Vanka, K. And Biradar, V.A.
RSC Advances., 5(27), 21125 - 21131 (2015), DOI:10.1039/C5RA00374A.
(5)Computational Study of Metal Free Alcohol Dehydrogenation Employing Frustrated Lewis Pairs
Mane, V.M.; Rizvi, A.M.; And Vanka, K.
Journal of Organic Chemistry., 80(4), 2081 - 2091 (2015), DOI:10.1021/jo5023052.
(6)Tuning the Reactivity of FeV(O) toward C-H Bonds at Room Temperature: Effect of Water
Singh, K.K.; Tiwari, K.M.; Ghosh, M.; Panda, C.; Weitz, A.; Hendrich, P.M.; Dhar, B.B.; Vanka, K.; And Sen Gupta, S.
Inorganic Chemistry., 54(4), 1535 - 1542 (2015), DOI:10.1021/ic502535f.
(7)Gold(I)/Chiral Bronsted Acid Catalyzed Enantioselective Hydroamination-Hydroarylation of Alkynes: The Effect of a Remote Hydroxyl Group on the Reactivity and Enantioselectivity
Shinde, S.V.; Mane, V.M.; Vanka, K.; Mallick, A.; And Patil, T.N.
Chemistry - A European Journal., 21(3), 975 - 979 (2015), DOI:10.1002/chem.201405061.
2014
(1)The accounting of noise to solve the problem of negative populations in approximate accelerated stochastic simulations.
Kadam, S. And Vanka, K.
RSC Advances 4(102), 58127 - 58136 (2014), DOI:10.1039/C4RA05865H.
(2)Asymmetric transfer hydrogenation of imines in water?/methanol co-?solvent system and mechanistic investigation by DFT study
Shende, S.V.; Shingote, K.S.; Deshpande, H.S.; Kuriakose, N.; Vanka, K. And Kelkar, A.A.
RSC Advances., 4(86), 46351 - 46356 (2014), DOI:10.1039/C4RA07964G.
(3) Donor decomposition by Lewis acids in Ziegler-Natta catalyst systems: a computational investigation
Kumawat, J.; Gupta, K.V. And Vanka, K.
Organometallics., 33(17), 4357 - 4367 (2014), DOI:10.1021/om5001259.
(4)The Nature of the Active Site in Ziegler-Natta Olefin Polymerization Catalysis Systems - A Computational Investigation.
Kumawat, J.; Gupta, K.V. And Vanka, K.
European Journal of Inorganic Chemistry., 2014(29), 5063 - 5076 (2014), DOI:DOI:10.1002/ejic.201402180.
(5)Synthesis of α,β-Unsaturated δ-Lactones by Vinyl Acetate Mediated Asymmetric Cross-Aldol Reaction of Acetaldehyde: Mechanistic Insights
Kumar, M.; Kumar, A.; Rizvi, M.; Mane, V.M.; Vanka, K.; Taneja, C.S.; Shah, A.B.
European Journal of Organic Chemistry., 2014(24), 5247 - 5255 (2014), DOI:10.1002/ejoc.201402551.
(6)Can silylenes rival transition metal systems in bond-strengthening π-back donation A computational investigation.
Pal, A. And Vanka, K.
Chemical Communications., 50(62), 8522 - 8525 (2014), DOI:10.1039/C4CC02470B.
(7)Iodine-?catalyzed aromatization of tetrahydrocarbazoles and its utility in the synthesis of glycozoline and murrayafoline A: a combined experimental and computational investigation,
Humne, V.; Dangat, Y.; Vanka, K. And Lokhande, P.
Organic & Biomolecular Chemistry., 12(27), 4832 - 4836 (2014), DOI:10.1039/c4ob00635f.
(8)1,8-Diazabicyclo[5.4.0]undec-7-ene (DBU): A highly efficient catalyst in glycerol carbonate synthesis
Munshi,K.M.; Gade, M.S.; Mane, V.M.; Mishra, D.; Pal, S.; Vanka, K.; Rane, H.V. And Kelkar, A.
(9)New insights into small molecule activation by acyclic silylenes: a computational investigation
Kuriakose, N. and Vanka, K.
Dalton Transactions., 43, 2194 - 2201 (2014), DOI:10.1039/C3DT52817K.
(10)Proposing Efficient New Pendant Group Polymer Electrolyte Membranes for Fuel Cells: A Computational Study
Mane, V.M. And Vanka, K.
Journal of Physical Chemistry C., 118(2), 784 - 795 (2014), DOI:10.1021/jp4081349.
2013
(1)Metal or Non-metal Cooperation with a Phenyl Group - Route to Catalysis? A Computational Investigation.
Ghatak, K.; Mane, M.; Vanka, K.
ACS Catalysis 2013, 3, (5), 920-927. DOI: 10.1021/cs400174u
(2)Enantioselective N-Heterocyclic Carbene-Catalyzed Annulations of 2-Bromoenals with 1,3-Dicarbonyl Compounds and Enamines via Chiral α,β-Unsaturated Acyl Azoliums.
Yetra, S. R.; Bhunia, A.; Patra, A.; Mane, M. V.; Vanka, K.;Biju, A. T.
Advanced Synthesis & Catalysis 2013, 355, (6), 1089–1097.
(3)Can Molecular Cages be Effective at Small Molecule Activation? A Computational Investigation.
Kuriakose, N.;Vanka, K.
Inorganic Chemistry 2013, 52, (8), 4238–4243. DOI: 10.1021/ic3019887
(4)Synthesis of palmyrolide A and its cis-isomer and mechanistic insight into trans-cis isomerisation of the enamide macrocycle.
Philkhana, S. C.; Seetharamsingh, B.; Dangat, Y. B.; Vanka, K.; Reddy, D. S.
Chemical Communications 2013, 49, 3342-3344. DOI: 10.1039/C3CC40541A
(5)Mechanistic Studies on the Roles of the Oxidant and Hydrogen Bonding in Determining the Selectivity in Alkene Oxidation in the Presence of Molybdenum Catalysts.
Chandra, P.; Pandhare, S. L.; Umbarkar, S. B.; Dongare, M. K; Vanka, K.
Chemistry – A European Journal 2013, 19, (6), 2030-2040. DOI: 10.1002/chem.201202597
(6)Solving the Problem of Negative Populations in Approximate Accelerated Stochastic Simulations Using the Representative Reaction Approach.
Kadam, S.; Vanka, K.
Journal of Computational Chemistry 2013, 34, 394–404. DOI: 10.1002/jcc.23158
2012
(1)A new approximate method for the stochastic simulation of chemical systems: The representative reaction approach.
Kadam, S.; Vanka, K.
Journal of Computational Chemistry 2012, 33, (3), 276-285. doi: 10.1002/jcc.21971
(2)Radical mediated deoxygenation of inositol benzylidene acetals: conformational analysis, DFT calculations, and mechanism.
Gurale, B. P.; Vanka, K.; Shashidhar, M. S.
Carbohydrate Research 2012, 351, (0), 26-34. doi:10.1016/j.carres.2012.01.001
(3)A computational investigation of the role of the iridium dihydrogen pincer complex in the formation of the cyclic pentamer (NH2BH2)5.
Ghatak, K.; Vanka, K.,
Computational and Theoretical Chemistry 2012, 992, (0), 18-29.
(4)A Theoretical Study of Metal-Metal Cooperativity in the Homogeneous Water Gas Shift Reaction.
Kuriakose, N.; Kadam, S.; Vanka, K.,
Inorganic Chemistry 2012, 51, (1), 377-385. DOI: 10.1021/ic201788t
(5)Exploring the Potential of Doped Zero-Dimensional Cages for Proton Transfer in Fuel Cells: A Computational Study.
Mane, M. V.; Venkatnathan, A.; Ghatak, K.; Vanka, K.,
The Journal of Physical Chemistry B 2012, 116, (32), 9803-9811. DOI: 10.1021/jp303884p
2011
(1) Thermal epimerization of inositol 1,3-benzylidene acetals in the molten state.
Gurale, B. P.; Krishnaswamy, S.; Vanka, K.; Shashidhar, M. S.,
Tetrahedron 2011, 67, (38), 7280-7288.
(2) A DFT investigation of the potential of porous cages for the catalysis of ammonia borane dehydrogenation.
Pal, A.; Vanka, K.,
Chemical Communications 2011, 47, (41), 11417-11419.
2010
(1)DFT Study of Lewis Base Interactions with the MgCl2 Surface in the Ziegler-Natta Catalytic System: Expanding the Role of the Donors.
Vanka, K.; Singh, G.; Iyer, D.; Gupta, V. K.
The Journal of Physical Chemistry C 2010, 114, (37), 15771-15781
(2)Structural Diversity in Partially Fluorinated Metal Organic Frameworks (F-MOFs) Composed of Divalent Transition Metals, 1,10-Phenanthroline, and Fluorinated Carboxylic Acid.
Pachfule, P.; Dey, C.; Panda, T.; Vanka, K.; Banerjee, R.,
Crystal Growth & Design 2010, 10, (3), 1351-1363.
(3)A Combined Experimental and Density Functional Theory Study on the Pd-Mediated Cycloisomerization of o-Alkynylnitrobenzenes – Synthesis of Isatogens and Their Evaluation as Modulators of ROS-Mediated Cell Death.
Ramana, C. V.; Patel, P.; Vanka, K.; Miao, B.; Degterev, A.
European Journal of Organic Chemistry 2010, 2010, (31), 5955-5966.
2008
(1)Multipoint Anchoring of the [2.2.2.2] Metacyclophane Motif to a Gold Surface via Self-Assembly: Coordination Chemistry of a Cyclic Tetraisocyanide Revisited.
Toriyama, M.; Maher, T. R.; Holovics, T. C.; Vanka, K.; Day, V. W.; Berrie, C. L.; Thompson, W. H.; Barybin, M. V.,
Inorganic Chemistry 2008, 47, (8), 3284-3291.
(2)Multiple weak supramolecular interactions stabilize a surprisingly twisted As2L3 assembly.
Pitt, M. A.; Zakharov, L. N.; Vanka, K.; Thompson, W. H.; Laird, B. B.; Johnson, D. W.
Chemical Communications 2008, (33), 3936-3938.
2006
(1)Stereochemical Control in the Reduction of 2-Chromanols.
Li, K.; Vanka, K.; Thompson, W. H.; Tunge, J. A.
Organic Letters 2006, 8, (21), 4711-4714.
2005
(1)Combined Density Functional Theory and Molecular Mechanics (QM/MM) Study of Single-Site Ethylene Polymerization and Chain Termination for the Catalysts [(C6R5NCH)C4H3N]2PrTi+ (R=F,H) and [bis(η5-1-indenyl)dimethylsilane]PrZr+ in the Presence of the Counterion CH3B(C6F5)3.
Vanka, K.; Xu, Z.; Ziegler, T.
Organometallics 2005, 24, (3), 419-430.
(2)Possible Thermal Decomposition Routes in [MeB(C6F5)3]-[L2TiMe+] as Deactivation Pathways in Olefin Polymerization Catalysis: A Combined Density Functional Theory and Molecular Mechanics Investigation.
Wondimagegn, T.; Xu, Z.; Vanka, K.; Ziegler, T.
Organometallics 2005, 24, (9), 2076-2085.
(3)The influence of the counterion B(C6F5)3CH3- and solvent effects on the propagation and termination steps of ethylene polymerization catalyzed by Cp2ZrR+ (R=Me,Pr). A density functional study.
Ziegler, T.; Vanka, K.; Xu, Z.,
Comptes Rendus Chimie 2005, 8, (9-10), 1552-1565.
(4)A theoretical study of ethylene polymerization catalysis incorporating counterion effects.
Vanka, K.; Ziegler, T.
Diss. Abstr. Int., B 2005, 65(12), 6422.
2004
(1)The influence of the counter-ion MeB(C6F5)3− and solvent effects on ethylene polymerization catalyzed by [(CpSiMe2NR)TiMe]+: a combined density functional theory and molecular mechanism study.
Xu, Z.; Vanka, K.; Ziegler, T.
Macromolecular Symposia 2004, 206, (1), 457-470.
(2)Hydrogen Transfer from [MeB(C6F5)3]- to the Methyl Group of L2MMe+ (M = Ti, Zr) as a Deactivation Pathway in Olefin Polymerization Catalysis: A Combined Quantum Mechanics and Molecular Mechanics Investigation.
Wondimagegn, T.; Vanka, K.; Xu, Z.; Ziegler, T.
Organometallics 2004, 23, (11), 2651-2657.
(3)A Combined Density Functional Theory and Molecular Mechanics (QM/MM) Study of Single-Site Ethylene Polymerization Catalyzed by [(C6H5NCH)C4H3N]2-RM+ {M = Ti, Zr} in the Presence of the Counterion CH3B(C6F5)3.
Vanka, K.; Xu, Z.; Ziegler, T.
Organometallics 2004, 23, (12), 2900-2910.
(4)A combined density functional theory and molecular mechanics (QM/MM) study of single site ethylene polymerization catalyzed by [Cp{NC(tBu)2}TiR+] in the presence of the counterion, CH3B(C6F5)3−.
Vanka, K.; Xu, Z.; Ziegler, T.
Macromolecular Symposia 2004, 213, (1), 275-286.
(5)First-Principles Quantum Chemical Study of Thermal Decomposition Routes for the Cationic Catalyst L2TiMe+.
Wondimagegn, T.; Vanka, K.; Xu, Z.; Ziegler, T.
Organometallics 2004, 23, (24), 5737-5743.
(6)C6F5-Group Transfer from [MeB(C6F5)3]- to the Metal Center of L2MMe+ (M = Ti, Zr) as a Deactivation Pathway in Olefin Polymerization Catalysis: A Combined Density Functional Theory and Molecular Mechanics Investigation.
Wondimagegn, T.; Xu, Z.; Vanka, K.; Ziegler, T.
Organometallics 2004, 23, (16), 3847-3852.
(7)Influence of the Counterion MeB(C6F5)3- and Solvent Effects on Ethylene Polymerization Catalyzed by [(CpSiMe2NR)TiMe]+: A Combined Density Functional Theory and Molecular Mechanism Study.
Xu, Z.; Vanka, K.; Ziegler, T.
Organometallics 2004, 23, (1), 104-116.
2003
(1)A combined density functional theory and molecular mechanics (QM/MM) study of single site ethylene polymerization catalyzed by [Cp{NC(t-Bu)2}TiR+] in the presence of the counterion (CH3B(C6F5)3–)1.
Vanka, K.; Xu, Z.; Ziegler, T.
Canadian Journal of Chemistry 2003, 81, (11), 1413-1429.
(2)A density functional study of ethylene insertion into the M-methyl (M = Ti, Zr) bond for different catalysts, with a QM/MM model for the counterion, B(C6F5)3CH3-.
Xu, Z.; Vanka, K.; Ziegler, T.
Organometallics 2003, 23, (1), 104-116
(3)A density functional study of ethylene insertion into the M-methyl (M = Ti, Zr) bond for different catalysts, with a QM/MM model for the counterion, B(C6F5)3CH3-.
Vanka, K.; Xu, Z.; Ziegler, T.,
Israel Journal of Chemistry 2003, 42, (4), 403-415
2002
(1)Theoretical Study of the Interactions between Cations and Anions in Group IV Transition-Metal Catalysts for Single-Site Homogeneous Olefin Polymerization.
Xu, Z.; Vanka, K.; Firman, T.; Michalak, A.; Zurek, E.; Zhu, C.; Ziegler, T.
Organometallics 2002, 21, (12), 2444-2453.
2001
(1)Exploring the activation of olefin polymerisation catalysts with density functional theory.
Vanka, K.; Chan, M. S. W.; Pye, C. C.; Ziegler, T.
Macromolecular Symposia 2001, 173, (1), 163-178.
(2)A Density Functional Study of the Competing Processes Occurring in Solution during Ethylene Polymerization by the Catalyst (1,2-Me2Cp)2ZrMe+.
Vanka, K.; Ziegler, T.
Organometallics 2001, 20, (5), 905-913.
2000
(1)A Density Functional Study of Ion-Pair Formation and Dissociation in the Reaction between Boron- and Aluminum-Based Lewis Acids with (1,2-Me2Cp)2ZrMe2.
Vanka, K.; Chan, M. S. W.; Pye, C. C.; Ziegler, T.
Organometallics 2000, 19, (10), 1841-1849.
1999
(1)Density Functional Study on Activation and Ion-Pair Formation in Group IV Metallocene and Related Olefin Polymerization Catalysts.
Chan, M. S. W.; Vanka, K.; Pye, C. C.; Ziegler, T.