Synthesis, characterization, and theoretical studies on N′-furan-2ylmethylene-N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-chloro-acetic acid hydrazide

被引：6

作者：

Demir, S. ^{[1
]}

Dincer, M. ^{[2
]}

Cukurovali, A. ^{[3
]}

Yilmaz, I. ^{[3
]}

机构：

[1] Gaziantep Univ, Tech Sci Vocat High Sch, Gaziantep, Turkey

[2] Ondokuz Mayis Univ, Fac Arts & Sci, Dept Phys, TR-55139 Kurupelit, Samsun, Turkey

[3] Firat Univ, Fac Sci, Dept Chem, TR-23169 Elazig, Turkey

来源：

MOLECULAR CRYSTALS AND LIQUID CRYSTALS | 2016年 / 629卷 / 01期

关键词：

Crystal structure; Hartree-Fock; thermodynamic properties; vibrational assignment and NMR spectroscopy; density functional method; AB-INITIO METHODS; STRUCTURE VALIDATION; IMPLEMENTATION; SPECTRA; DFT;

D O I：

10.1080/15421406.2015.1106898

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The title compound, N '-furan-2ylmethylene-N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-Chloro-acetic acid hydrazide (abbreviated as NNCA), has been synthesized and characterized by elemental analysis, IR, H-1 and C-13 NMR, UV and X-ray single-crystal diffraction. Density function theory (DFT) calculations at the B3LYP/6-31G(d) and 6-31G(d,p) levels for optimized geometries and electronic transition spectra have been performed. In consequence of computing committed for the title compound, the vibrational analysis, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO), theoretical conformational analyses combining molecular mechanics and thermodynamic properties at different temperatures have been obtained.

引用

页码：44 / 60

页数：17

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