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Polarizabilities of heteroaromatic molecules: Azines revisited
Author(s) -
Doerksen Robert J.,
Thakkar Ajit J.
Publication year - 1996
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1996)60:7<1633::aid-qua45>3.0.co;2-#
Subject(s) - computational chemistry , molecule , chemistry , chemical physics , organic chemistry
Ab initio electron‐correlated calculations of the equilibrium geometries, dipole moments, and static dipole polarizabilities are reported for benzene and 12 heteroaromatic six‐membered rings obtained from it by aza‐substitution. Our geometries and dipole moments agree well with available experimental microwave determinations. The polarizabilities are in reasonable agreement with the fragmentary experimental data available. Uncoupled Hartree‐Fock calculations indicate that as much as half the polarizability comes from the σ ‐electrons. Simple empirical formulas based on atom‐ and bond‐additive models correlate the calculated polarizabilities of 33 five‐ and six‐membered heteroaromatic rings (10 azoles, 10 oxazoles, 13 azines) quite well. The correlation improves significantly if systematic data of uniform quality are used. © 1996 John Wiley & Sons, Inc.