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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 81, 1994 - Issue 3
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Original Articles

Polarizabilities of aromatic six-membered rings: azines and ‘inorganic benzenes’

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Pages 557-567 | Received 27 May 1993, Accepted 02 Aug 1993, Published online: 22 Aug 2006
 

Abstract

Ab initio, electron correlated calculations of the dipole moments and static dipole polarizabilities are reported for benzene and ten heteroaromatic molecules: pyridine, 1,2-diazine 1,3-diazine, 1,4-diazine, 1,3,5-triazine, 1,2,4,5-tetrazine, hexazine, borazine, boroxine and phosphabenzene. The results are in reasonable agreement with available experimental data, except for the polarizability anisotropy of s-tetrazine. Aromaticity scales based on polarizabilities are discussed.

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