Electronic structure, non-linear properties and vibrational analysis of Acenaphthene and its carbonyl derivative Acenaphthenequinone by density functional theory

摘要

The non-linear optical properties of Acenaphthene (ANP) and its derivative Acenaphthenequinone (ANPQ) have been evaluated and compared using the Hartree Fock (HF) and density functional theory (DFT). According to the calculations, the β value of ANP is more than five times and ANPQ is almost five times than that of urea. The molecular HOMO, LUMO composition, their respective energy gaps, MESP contours/surfaces have also been drawn and compared to explain the activity of ANPQ over ANP. For a complete description of molecular dynamics, vibrational wavenumber calculation along with normal mode analysis have been carried out at the DFT level.