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Odd‐Even Effects in Homologous Series of 4‐Cyano‐4'‐Alkylbiphenyls( n CB): Role of Anisotropic Pair Potential
Author(s) -
Ojha D. P.,
Kumar D.,
Pisipati V. G. K. M.
Publication year - 2002
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/1521-4079(200208)37:8<881::aid-crat881>3.0.co;2-2
Subject(s) - cndo/2 , homologous series , dipole , alkyl , series (stratigraphy) , perturbation (astronomy) , schrödinger equation , chemistry , interaction energy , quantum , perturbation theory (quantum mechanics) , molecular physics , computational chemistry , physics , atomic physics , molecule , quantum mechanics , crystallography , organic chemistry , paleontology , biology
A quantum mechanical analysis has been carried out to determine the association energy of five homologous of 4‐Cyano‐4'‐Alkylbiphenyls series with alkyl group: propyl (3CB) ; butyl (4CB) ; pentyl (5CB) ; hexyl (6CB) ; hepty (7CB) using Rayleigh‐Schrodinger perturbation method for different nearest neighbour configurations of interacting pairs. The net atomic charges and dipoles have been computed using the CNDO/2 method. The complete association energy with all its components has been reported. An attempt has been made to explain the odd‐even effects at the molecular level on the basis of these results.