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.
ASJC Scopus subject areas
- Physics and Astronomy (all)
- Physical and Theoretical Chemistry