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.