X-Ray Structural, Spectroscopic and Computational Approach (NBO, MEP, NLO, NPA, Fukui Function Analyses) of (E)-2-((4-bromophenylimino)methyl)-3-methoxyphenol

Abstract

The title compound was isolated and investigated by experimental X-ray diffraction method and density functional theory (DFT) calculational properties and spectroscopic methodologies. The experimental investigations of the compound indicated the molecule seems to be in enol form. DFT calculations are performed both for enol and keto tautomers of the title compound. Additionally chemical activity, electronic transmission and property effect on different solvents, molecular electrostatic potential (MEP), non-linear optical properties (NLO), Mulliken population method, natural population analysis (NPA), natural bond orbital (NBO) and Fukui function analyses have been studied. © 2017 Taylor & Francis Group, LLC.