Molecular Structure Studies on Seven-Memebered Heterocyclic C6H6M (M = O, S, Se, Te, NH, PH, AsH, SbH, CH2, SiH2, GeH2, SnH2 and PbH2): DFT Calculations

Abstract

Molecular structure optimization are carried out on sevenmemebered heterocyclic C₆H₆M, including: oxepine C₆H₆O, thiepine C₆H₆S, selenepine C₆H₆Se, tellurepine C₆H₆Te, azepine C₆H₆NH, phosphepine C₆H₆PH, arsepine C₆H₆AsH, stibepine C₆H₆SbH, cyclohepta-1,3,5-triene C₆H₆CH₂, silepine C₆H₆SiH₂, germepine C₆H₆GeH₂, stannepine C₆H₆SnH₂ and plumbepine C₆H₆PbH₂ at B3LYP/6-311++G** level of theory.