Arslan Hakan, Külcü Nevzat, Flörke Ulrich
Department of Chemistry, Faculty of Arts & Science, Mersin University, Mezitli-Ciftlikköyü Campus, 33343 Mersin, Turkey.
Spectrochim Acta A Mol Biomol Spectrosc. 2006 Jul;64(4):1065-71. doi: 10.1016/j.saa.2005.09.016. Epub 2006 Feb 7.
In the present paper, the crystal structural and vibrational analysis of the N,N-dimethyl-N'-(2-chloro-benzoyl)thiourea molecule is reported. The molecular structure of the title compound was determined by single crystal X-ray diffraction method. The compound crystallizes monoclinic, space group P2(1)/c with a=5.6601(13)A, b=10.748(2)A, c=17.778(4)A, beta=94.266(5) degrees , and V=1078.5(4)A(3) with Z=4 for d(calc)=1.495 g/cm(3). Calculations of the vibrational frequencies have been carried out on the basis of normal coordinate analysis using simple general valence force field in Wilson's GF matrix method with the SPSIM computer program. With the help of this modern technique we were able to complete the assignment of the vibrational spectrum of the title compound.
本文报道了N,N-二甲基-N'-(2-氯苯甲酰基)硫脲分子的晶体结构和振动分析。通过单晶X射线衍射法测定了标题化合物的分子结构。该化合物结晶为单斜晶系，空间群P2(1)/c，a = 5.6601(13)Å，b = 10.748(2)Å，c = 17.778(4)Å，β = 94.266(5)°，V = 1078.5(4)Å(3)，Z = 4，计算密度d(calc)=1.495 g/cm(3)。使用SPSIM计算机程序，基于威尔逊GF矩阵法中的简单通用价键力场，通过正常坐标分析对振动频率进行了计算。借助这种现代技术，我们能够完成标题化合物振动光谱的归属。
