Polarizabilities of aromatic six-membered rings: azines and ‘inorganic benzenes’
- 20 February 1994
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 81 (3) , 557-567
- https://doi.org/10.1080/00268979400100371
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.Keywords
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