Synthesis, experimental and theoretical studies on its crystal structure and FT-IR spectrum of new thiosemicarbazone compound E-2-(4-isopropylbenzylidene)thiosemicarbazone

被引：8
|
作者：
Khalaji, Aliakbar Dehno [1 ]
Mehrani, Sepideh [1 ]
Eigner, Vaclav [2 ,3 ]
Dusek, Michal [3 ]
机构：
[1] Golestan Univ, Fac Sci, Dept Chem, Golestan, Iran
[2] Inst Chem Technol, Dept Solid State Chem, CR-16628 Prague, Czech Republic
[3] ASCR, Inst Phys, Prague 18221 8, Czech Republic
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2013年 / 1047卷
关键词：
Thiosemicarbazide; Single crystal; FT-IR; H-1; NMR; DFT; Monoclinic; 3-THIOPHENE ALDEHYDE THIOSEMICARBAZONE; TRANSITION-METAL-COMPLEXES; ANTIBACTERIAL; SEMICARBAZONE; ANTIMALARIAL; H-1-NMR;
D O I：
10.1016/j.molstruc.2013.04.041
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：
The title compound E-2-(4-isopropylbenzylidene)thiosemicarbazone (1) derived from the reaction of 4-isopropylbenzaldehyde and thiosemicarbazide in ethanol solution has been synthesized and characterized by elemental analyses, FT-IR and H-1 NMR spectroscopy and single-crystal X-ray diffraction. Its optimized geometry together with the theoretical assignment of the vibrational frequencies of the title compound has been computed by using density functional theory (DFT) method. In the gas phase the four conformers of the title compound were found and it was found that the conformer Sn1 is the most stable one. The title compound crystallizes in the monoclinic space group P2(1)/c with unit cell parameters: a = 14.4054(4), b = 5.6832(10), c = 14.4337(3) angstrom, beta = 93.306(2)degrees, V = 1179.70(5) angstrom(3) and Z=4. (C) 2013 Elsevier B.V. All rights reserved.
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收藏
页码：87 / 94
页数：8
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