期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 1197, 期 -, 页码 9-18出版社
ELSEVIER
DOI: 10.1016/j.molstruc.2019.07.034
关键词
Schiff base; Crystal; Vibrational; NLO; DFT
资金
- Research Fun of Amasya University [FMB-BAP 18-0339]
A new Schiff-base 4-bromo-5-fluoro-2-((3-nitrophenylimino)methyl)phenol compound was synthesized and characterized using FT-IR, UV-Vis, NMR and single-crystal X-ray diffraction method. In addition to molecular geometry, vibrational frequencies and electronic properties of this Schiff-base compound were investigated using DFT(B3LYP) method with the 6-311++G(d,p) basis set in ground state. The UV-Vis spectra of the molecule were computed using the Time-Dependent DFT method in gas phase and ethanol phase. H-1 and C-13 NMR chemical shifts have been calculated with GIAO approxymation and the calculated results show good agreement with experimental chemical shifts. The natural bond orbital analysis have been performed at B3LYP6-311++G(d,p) method to elucidate the intramolecular interactions. The frontier molecular orbitals and molecular electrostatic potential were performed same level of theory. The polarizability and hyperpolarizability properties were also calculated and interpreted theoretically. (C) 2019 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据