Quantum Chemical Study of Poly cyclic Derivatives of Cyclohexa-1,3,5-triene

摘要

A possibility of the existence of cyclohexa-1,3,5 -triene derivatives has been proved by the synthesis of compound I [1]. In this work, the quantum chemical calculations of the structural parameters, relative energies, and vibration spectra of similar compounds were performed by PBEO/cc-pVTZ and RHF/3-21G methods using a GAUSSIAN-03 software [2]. The following values were obtained by the PBEO method.