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Polarizabilities of heteroaromatic molecules: Azines revisited

✍ Scribed by Robert J. Doerksen; Ajit J. Thakkar

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
681 KB
Volume
60
Category
Article
ISSN
0020-7608

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✦ Synopsis

Ab initio electron-correlated calculations of the equilibrium geometries, dipole moments, and static dipole polarizabilities are reported for benzene and 12 heteroaromatic sixmembered 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 cr-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

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