Natural orbitals of s-cis-butadiene and their relation to photochemical cyclization

U. Dinur, B. Honig

Research output: Contribution to journalArticlepeer-review

Abstract

Natural orbitals of the three lowest single states of s-cis-butadiene are calculated by CNDO/S. Under the disrotatory closure of s-cis-butadiene to cyclobutene, the 2 1A1 natural orbitals are correlated differently from that described by the usual orbital diagram. The natural orbital correlations account for the main features of the potential surface.

Original languageEnglish
Pages (from-to)588-592
Number of pages5
JournalChemical Physics Letters
Volume64
Issue number3
DOIs
StatePublished - 15 Jul 1979
Externally publishedYes

Fingerprint

Dive into the research topics of 'Natural orbitals of s-cis-butadiene and their relation to photochemical cyclization'. Together they form a unique fingerprint.

Cite this