Crystal Structure and Density Functional Theory Studies of (p-Methoxyphenyl) Thiosemicarbazide  

作　　者：建方方  赵朴素  侯玉霞  

机构地区：[1]New Materials & Function Coordination Chemistry Laboratory,Qingdao University of Science and Technology, Qingdao 266042, China [2]Department of Chemistry, Huaiyin Teachers' College, Huaian, Jiangsu 223001, China

出　　处：《Chinese Journal of Structural Chemistry》2004年第11期1256-1261,共6页结构化学（英文）

基　　金：This work was supported by the Natural Science Foundation of Shandong Province (No. Y2002B06)

摘　　要：The title compound [CH3OC6H4NHNHCSNH2] has been characterized by ele- mental analysis, IR, electronic absorption spectra and X-ray single-crystal diffraction. It crystallizes in the monoclinic system, space group C2/c with a = 25.071(5), b = 5.9292(12), c = 14.938(3) ?, β = 118.40(3)o, Mr = 197.26 (C8H11N3OS), V = 1953.3(7) ?3, Z = 8, Dc = 1.342 g/cm3, F(000) = 832, μ = 0.296 mm-1, R = 0.0647 and wR = 0.1433. In the crystal lattice, there exist some intermolecular hydrogen bonds, π-π stacking interactions and C–H…π supramolecular interactions to stabilize the crystal structure. The density functional theory (DFT) calculations at the B3LYP/6-31G* level, charge distributions and thermodynamic properties at different temperature have been performed, showing the sulfur and nitrogen atoms have bigger negative charges because they are the potential sites reacting with the metallic ions.The title compound [CH3OC6H4NHNHCSNH2] has been characterized by ele- mental analysis, IR, electronic absorption spectra and X-ray single-crystal diffraction. It crystallizes in the monoclinic system, space group C2/c with a = 25.071(5), b = 5.9292(12), c = 14.938(3) ?, β = 118.40(3)o, Mr = 197.26 (C8H11N3OS), V = 1953.3(7) ?3, Z = 8, Dc = 1.342 g/cm3, F(000) = 832, μ = 0.296 mm-1, R = 0.0647 and wR = 0.1433. In the crystal lattice, there exist some intermolecular hydrogen bonds, π-π stacking interactions and C–H…π supramolecular interactions to stabilize the crystal structure. The density functional theory (DFT) calculations at the B3LYP/6-31G* level, charge distributions and thermodynamic properties at different temperature have been performed, showing the sulfur and nitrogen atoms have bigger negative charges because they are the potential sites reacting with the metallic ions.

关 键 词：crystal structure density functional theory thermodynamic property 

分 类 号：O623.663[理学—有机化学] O641.121[理学—化学]