Struct. Chem. 21, 885-891(2010)

DOI: 10.1007/s11224-010-9625-7

Conformational analysis of dibenzo[a,e]cyclooctadiene and three related heterocyclic compounds

A theoretical B3LYP/6-311++G(d,p) study of four derivatives of cyclooctadiene bearing two aromatic or heteroaromatic rings is reported. The conformational analysis reproduces well the experimental results (minima and transition states). The GIAO calculated 1H and 13C chemical shifts proved useful in solving some stereochemical questions.