Asian Journal of Research in Chemistry

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Quantum Chemical Studies on Molecular Structures of Copper-Bipyridine Complexes


Affiliations
1 Ganga Singh College, Jai Prakash University, Chapra-841301, India
     

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The Cu-bipyridine complexes were studied through quantum chemical calculations using B3P86 and MP2 methodswith 6311+G(d,p) basis sets in the GAUSSIAN 2003 program package. The monodentate structures of neutral and ionic Cu-(4,4'-bipydine) complexes have C2 symmetry with about 40° rotation angles between the two pyridine rings, while the neutral and ionic Cu-2,2'-bipyridine complexes have planar conformations in C2v symmetry.

Keywords

Copper, Bipyridines, Quantum Chemical Calculations, Metal-ligand Bonding
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  • Quantum Chemical Studies on Molecular Structures of Copper-Bipyridine Complexes

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Authors

K.P. Srivastava
Ganga Singh College, Jai Prakash University, Chapra-841301, India
S. K. Srivastaw
Ganga Singh College, Jai Prakash University, Chapra-841301, India
Gaurav Sinha
Ganga Singh College, Jai Prakash University, Chapra-841301, India

Abstract


The Cu-bipyridine complexes were studied through quantum chemical calculations using B3P86 and MP2 methodswith 6311+G(d,p) basis sets in the GAUSSIAN 2003 program package. The monodentate structures of neutral and ionic Cu-(4,4'-bipydine) complexes have C2 symmetry with about 40° rotation angles between the two pyridine rings, while the neutral and ionic Cu-2,2'-bipyridine complexes have planar conformations in C2v symmetry.

Keywords


Copper, Bipyridines, Quantum Chemical Calculations, Metal-ligand Bonding

References