Articles with "nbo" as a keyword



X-ray structural, spectroscopic and computational approach (NBO, MEP, NLO, NPA, fukui function analyses) of (E)-2-((4-bromophenylimino)methyl)-3-methoxyphenol

Sign Up to like & get
recommendations!
Published in 2017 at "Molecular Crystals and Liquid Crystals"

DOI: 10.1080/15421406.2017.1405660

Abstract: 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… read more here.

Keywords: function analyses; mep; nbo; fukui function ... See more keywords