Abstract
Conformational flexibility of naphthalene and its different mono-and diaza analogues has been studied by MP2/6-31G(d, p) quantum chemical computations. It is shown that all molecules possess a considerable conformational flexibility. The out-of-plane deformation energy of both a bicyclic π-system on the whole and separate rings directly depends on the degree of aromaticity of the conjugated system. Effects of the amount and arrangement of nitrogen atoms on conformational features and aromaticity of the molecules considered were analyzed.
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Original Russian Text Copyright © 2006 by M. V. Zhigalko and O. V. Shishkin
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Translated from Zhurnal Strukturnoi Khimii, Vol. 47, No. 5, pp. 837–844, September–October, 2006.
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Zhigalko, M.V., Shishkin, O.V. Conformational flexibility and aromaticity of azanaphthalenes. J Struct Chem 47, 823–830 (2006). https://doi.org/10.1007/s10947-006-0397-2
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DOI: https://doi.org/10.1007/s10947-006-0397-2