☆ 4.1 Article

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

MOLECULAR CRYSTALS AND LIQUID CRYSTALS (2017)

期刊

MOLECULAR CRYSTALS AND LIQUID CRYSTALS

卷 656, 期 1, 页码 169-184

出版社

TAYLOR & FRANCIS LTD

DOI: 10.1080/15421406.2017.1405660

关键词

Fukui function analysis; natural bond analysis (NBO); natural population analysis (NPA); nonlinear optical properties (NLO)

类别

Chemistry, Multidisciplinary Crystallography Materials Science, Multidisciplinary

资金

Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey [F.279]

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Protocol

Reagent

摘要

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.

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