Structure and isomerization of heterapentalene compounds containing hypervalent bonds with central nitrogen,phosphorus, or arsenic atom |
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Authors: | Nesterova E. G. Gribanova T. N. Minyaev R. M. Minkin V. I. |
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Affiliation: | (1) Institute of Physical and Organic Chemistry at Rostov State University, 194/2 prosp. Stachki, 344090 Rostov-on-Don, Russian Federation |
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Abstract: | The possibility for a specific type of isomerization (electromorphism) to occur in conjugated bicyclic organic compounds containing Group V elements was studied by the ab initio (RHF/6-31G**, MP2(full)/6-31G**), and DFT (B3LYP/6-31G**) methods. Compounds 2 (X = N, P, As) were found to exist in a monocyclic planar form with intramolecular donor-acceptor N...O coordination (X = N) and as aromatic heterapentalene structures with hypervalent O--X--O bonds (X = P, As). According to calculations, no isomerization of planar heteroaromatic structures into pyramidal ones occurs. The strength of the O--X--O hypervalent bond and the aromaticity of heterapentalene structures 2 with ten -electrons increase on going from X = N to X = P. Correct estimation of these effects requires the inclusion of electron correlation. |
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Keywords: | ab initio quantum-chemical calculations heterapentalene structures hypervalent bond |
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