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Bonding in Singlet and Triplet Butalene: Insights from Spin-Coupled Theory

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JournalJournal of Physical Chemistry A
DatePublished - 12 Mar 2015
Issue number10
Volume119
Number of pages7
Pages (from-to)2169-2175
Original languageEnglish

Abstract

Spin-coupled (SC, equivalent to full generalized valence bond) calculations for the 1Ag ground state of butalene at its optimal D2h planar geometry show that cross-ring Dewar-like modes of spin coupling are of comparable importance to the more usually considered Kekulé-like modes. There are marked similarities to the SC description of one of the isomers of benzo[1,2:4,5]dicyclobutadiene. A complication for both of these systems is the existence of SC solutions in which some of the orbitals resemble in- and out-of-phase combinations of semilocalized atom-centered orbitals. The lowest triplet state, for which a nonplanar C2v geometry is preferred, is somewhat more straightforward to analyze: the SC description of the 3B2 state is dominated by a very simple pattern of two π bonds and two well-localized triplet-coupled orbitals.

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