Theoretical & Computational  Chemistry Group

                                                                        Upto 2013

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20. "Singlet 2-adamantylidene – an ambiphilic foiled carbene stabilized by hyperconjugation." V. C. Rojisha, K. Nijesh, S. De, P. Parameswaran, Chemical Communications 2013, 49, 8465. DOI: 10.1039/C3CC44509G.

 

19. "Ring contraction of six-membered metallabenzynes to five-membered metal–carbene complexes: a comparison with organic analogues." C. Anusha, S. De, P. Parameswaran, Dalton Transactions 2013, 42, 14733. DOI: 10.1039/C3DT51428E. (This paper has been marked as a “Hot Article”).

 

18. “Neutral tricoordinated beryllium(0) compounds – isostructural to BH3 but isoelectronic to NH3.” S. De, P. Parameswaran, Dalton Transactions 2013, 42, 4650. DOI: 10.1039/C3DT32749C.

 

17. "Electronic Structure of Six-Membered N-Heterocyclic Carbenes and Its Heavier Analogues: Reactivity of the Lone Pair versus the Exocyclic Double Bond." V. C. Rojisha, S. De, P. Parameswaran, Inorganic Chemistry 2012, 51, 8265. DOI: 10.1021/ic300821r.

 

16. “Chemical Chemical Bonding in Transition Metal Complexes with Beryllium Ligands [(PMe3)2M−BeCl2], [(PMe3)2M−BeClMe], and [(PMe3)2M−BeMe2] (M = Ni, Pd, Pt).” P. Parameswaran, G. Frenking, Journal of Physical Chemistry A 2010, 114, 8529. DOI: 10.1021/jp910181q.

 

15. “Isolation of crystalline carbene-stabilized P2-radical cations and P2-dications.” O. Back, B. Donnadieu, P. Parameswaran, G. Frenking, G. Bertrand, Nature Chemistry 2010, 2, 369. DOI: 10.1038/nchem.617.

 

14. "Isolation of a C5-Deprotonated Imidazolium, a Crystalline “Abnormal” N-Heterocyclic Carbene." E. Aldeco-Perez, A. J. Rosenthal, B. Donnadieu, P. Parameswaran, G. Frenking, G. Bertrand, Science 2009, 326, 556. DOI: 10.1126/science.1178206. (This work has been highlighted in “Chemical and Engineering news” of American Chemical Society and several other online publications).

 

13. “Transition-Metal Complexes [(PMe3)2Cl2M(E)] and [(PMe3)2(CO)2M(E)] with Naked Group 14 Atoms (E=C–Sn) as Ligands; Part 2: Complexation with W(CO)5.” P. Parameswaran, G. Frenking, Chemistry—A European Journal 2009, 15, 8817. DOI: 10.1002/chem.200900792.

 

12. “Transition-Metal Complexes [(PMe3)2Cl2M(E)] and [(PMe3)2(CO)2M(E)] with Naked Group 14 Atoms (E=C–Sn) as Ligands; Part 1: Parent Compounds.” P. Parameswaran, G.  Frenking, Chemistry—A European Journal 2009, 15, 8807. DOI: 10.1002/chem.200900791.

 

11. “A Short Bi=Bi Bond Supported by a Metalloid Group 13 Ligand.” G. Prabusankar, C. Gemel, P. Parameswaran, C. Flener, G. Frenking, R. A. Fischer, Angewandte Chemie International Edition 2009, 48, 5526. DOI: 10.1002/anie.200902172. (This paper has been marked as a “Hot Paper” by the editorial office of Angew. Chem. Int. Ed and highlighted in Nature Chemistry).

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10. “Synthesis and Ligand Properties of a Persistent, All-Carbon Four-Membered-Ring Allene.” M. Melaimi, P. Parameswaran, B.  Donnadieu, G. Frenking, G. Bertrand. Angewandte Chemie International Edition 2009, 48, 4792. DOI: 10.1002/anie.200901117.

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9. “Structure and Bonding in Cyclic Isomers of B2AlHnm (n = 3−6, m = −2 to +1): A Comparative Study with B3Hnm, BAl2Hnm and Al3Hnm.” D. Mallick, P. Parameswaran, E. D. Jemmis, Journal of Physical Chemistry A 2008, 112, 13080. DOI: 10.1021/jp803894t.

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8. “A Theoretical Study on the Mechanism of Boron Metathesis.” S. De, P. Parameswaran, E. D. Jemmis, Inorganic Chemistry 2007, 46, 6091. DOI: 10.1021/ic700619g.

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7. “Heterolytic Activation of H−X (X = H, Si, B, and C) Bonds:  An Experimental and Theoretical Investigation.” C. M. Nagaraja, P. Parameswaran, E. D. Jemmis, B. R. Jagirdar, Journal of the American Chemical Society 2007,  129, 5587. DOI: 10.1021/ja069044j.

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6. “Bimetallic Complexes of Metallacyclopentynes:  cis versus trans and Planarity versus Nonplanarity” M. A. Bach, P. Parameswaran, E. D. Jemmis, U. Rosenthal, Organometallics 2007, 26, 2149. DOI: 10.1021/om061030z.

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5. “Structure and bonding in cyclic isomers of BAl2Hnm (n=3-6, m=-2 to +1): preference for planar tetracoordination, pyramidal tricoordination, and divalency.” E. D. Jemmis, P. Parameswaran, Chemistry – A European Journal 2007, 13, 2622. DOI: 10.1002/chem.200601132.

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4. "Hypercarbons in polyhedral structures." E. D. Jemmis, E. G. Jayasree, P. Parameswaran, Chemical Society Reviews 2006, 35, 157. DOI: 10.1039/B310618G. 

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3. "Binuclear organometallic compounds containing planar tetra co-ordinated carbon atoms: theoretical study on geometrical and bonding patterns." E. D. Jemmis, P. Parameswaran, A. K. Phukan, Molecular Physics 2005, 103, 897. DOI: 10.1080/00268970412331333465.

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2. "Reduction of 1,4-dichlorobut-2-yne by titanocene to a 1,2,3-butatriene. Formation of a 1-titanacyclopent-3-yne and a 2,5-dititanabicyclo[2.2.0]hex-1(4)-ene." V. V. Burlakov, P. Arndt, W. Baumann, A.  Spannenberg, U. Rosenthal, P. Parameswaran, E. D. Jemmis, Chemical Communications 2004, 0, 2074. DOI: 10.1039/B406494A.

 

1. "Effect of metal complexation on ring opening of bowl-shaped hydrocarbons: Theoretical study." E. D. Jemmis, P. Parameswaran, A. Anoop, International Journal of Quantum Chemistry 2003, 95, 810. DOI: 10.1002/qua.10606.

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