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Paper | Regular issue | Vol 65, No. 11, 2005, pp.2605-2618
Published online, 26th August, 2005
DOI: 10.3987/COM-05-10477
Natural Bond Orbital Analysis of Pericyclic and Pseudopericyclic 1,5-Electrocyclizations of Conjugated Azides

Kazuaki Fukushima* and Hideo Iwahashi

*Wakayama Medical University, Wakayama Medical University

Abstract

We have carried out calculations of energetic, structural and electronic properties for 1,5-electrocyclizations of conjugated azides at the B3LYP/6-31+G(d) level of theory. Analyses of the second-order perturbative energy lowering for interaction between donor and acceptor natural bond orbitals at the RHF/6-31+G(d) level of theory have revealed conjugated group dependent pericyclic and pseudopericyclic nature of the reactions.