The unusual electronic structure of the radical cation of the propellane hydrocarbon tetracyclo[3.3.1.1(3,7).0(1,3)]decaneстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Местоположение издательства:Road Town, United Kingdom
Первая страница:S292
Последняя страница:S302
Аннотация:The structure of the radical cation of tetracyclo[3.3.1.1(3,7).0(1,3)]decane [1,3-dehydroadamantane (1,3-DHA)] in frozen Freon CFCl2CF2Cl irradiated by X-rays was studied by the EPR method. In the 1,3-DHA radical cation, one singly occupied molecular orbital is localized on four C-C bonds of the noradamantane fragment, and two singly occupied orbitals of the split central propellane C-C bond of the 1,3-DHA radical cation form a triplet biradical substructure of degenerate orbitals. The supposed spin density distribution in the 1,3-DHA radical cation is substantiated by quantum-chemical BLYP and PBE density functional calculations.