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On the Bond-Stretch Isomerism in Benzo[1, 2:4, 5]dicyclobutadiene System - An Ab Initio MR-AQCC Study

Bond-stretch isomerism in benzo[1, 2:4, 5]dicyclobutadiene (BDCB) has been investigated using the MR-AQCC/6-31G(d) method, a high-level multireference ab initio approach including size-extensivity corrections. The applied theoretical approach includes both nondynamical and dynamical electron correlation effects. Full MR-AQCC geometry optimizations of localized (1) and delocalized (3) isomers as well as the transition structure (TS) have been determined using D2h symmetry restriction. The calculations show that both isomers are approximately of equal stability separated by a barrier with a height of about 5 kcal/mol. Thus, it has been shown that BDCB is a good example for the study of bond-stretch isomerism.

Ab initio calculations; Benzo[1; 2:4; 5]dicyclobutadiene; Bond-stretch isomerisation; Fused ring systems; MR-AQCC method

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