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

DEMİRCİOĞLU Z., KAŞTAŞ Ç. A., Buyukgungor O.

MOLECULAR CRYSTALS AND LIQUID CRYSTALS, vol.656, no.1, pp.169-184, 2017 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 656 Issue: 1
  • Publication Date: 2017
  • Doi Number: 10.1080/15421406.2017.1405660
  • Journal Name: MOLECULAR CRYSTALS AND LIQUID CRYSTALS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.169-184
  • Keywords: Fukui function analysis, natural bond analysis (NBO), natural population analysis (NPA), nonlinear optical properties (NLO), SCHIFF-BASES, FT-RAMAN, CHEMICAL-REACTIVITY, AB-INITIO, SPECTRA, NMR, IR, MOLECULE, ACID, DFT
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

The title compound was isolated and investigated by experimental Xray 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 ProPetties Mulliken PoPulation method, natural population analysis (NPA), natural bond orbital (NBO) and Fukui function analyses have been studied.