Vibrational spectroscopic and thermo dynamical property studies, Fukui functions, HOMO-LUMO, NLO, NBO and crystal structure analysis of a new Schiff base bearing phenoxy-imine group

被引：15

作者：

Ceylan, Umit ^{[1
]}

Capan, Ali ^{[2
]}

Yalcin, Serife Pinar ^{[3
]}

Sonmez, Mehmet ^{[4
]}

Aygun, Muhittin ^{[5
]}

机构：

[1] Giresun Univ, Dept Med Serv & Tech, Vocat High Sch Hlth Serv, TR-28100 Giresun, Turkey

[2] Gaziantep Univ, Food Proc Dept, Vocat High Sch Nizip, TR-27700 Gaziantep, Turkey

[3] Harran Univ, Dept Phys, Fac Arts & Sci, TR-63000 Sanliurfa, Turkey

[4] Gaziantep Univ, Fac Arts & Sci, Dept Chem, TR-27310 Gaziantep, Turkey

[5] Dokuz Eylul Univ, Fac Arts & Sci, Dept Phys, TR-35150 Izmir, Turkey

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2017年 / 1136卷

关键词：

Single crystal; Fukui function; Spectral analysis; DFT; QUANTUM-CHEMICAL CALCULATIONS; FT-IR; MOLECULAR-STRUCTURE; RAMAN; COMPLEXES; DENSITY; NI(II); CU(II); NMR; SPECTRA;

D O I：

10.1016/j.molstruc.2017.02.014

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

This study covers the synthesis, structural characterization by experimental FT-IR, H-1 NMR and C-13 NMR, UV-Vis and single crystal XRD and comparison with theoretical calculations of a Schiff base compound bearing phenoxy group, C34H28N2O4 by using the DFT method 6-311G(d,p) basis set. The molecular geometry, the dipole moments, electrostatic potential, vibrational frequencies, HOMO-LUMO energy were calculated. NBO, NLO, thermodynamic properties and Fukui function were studied. In this work, theoretical values show good agreement with experimental values. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：222 / 230

页数：9

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