Effect of the counterion on the steric and electronic structure of pyrylium cation View Full Text


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Article Info

DATE

2007-08

AUTHORS

A. A. Milov, A. G. Starikov, M. K. Gridin, R. M. Minyaev

ABSTRACT

The effect of counterions on the stabilization of aromatic pyrylium cation, a heterocyclic analog of benzene, was examined by ab initio [MP2(full)/6-311++G**] method and density functional theory [B3LYP/6-311++G(d,p)(6d,10f)]. Structures of the charge-transfer molecular complexes formed by interaction of pyrylium cation with counterion are predicted. The principal role of the counterion in the stabilization of the pyrylium cation aromatic system is demonstrated. The stabilization results from both electron density transfer and covalent bonding. More... »

PAGES

1373

Identifiers

URI

http://scigraph.springernature.com/pub.10.1134/s1070363207080154

DOI

http://dx.doi.org/10.1134/s1070363207080154

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1015898013


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