CAJ | 학술논문

合成了2-环己氧羰基乙基三氯化锡及其N,N-二乙基二硫代氨基甲酸配合物,通过元素分析、IR、1H和13C NMR及X-射线单晶衍射对其结构进行了表征.化合物2属于单斜晶系,C2/c空间群,晶胞参数为a=1.90867(17)nm,b=0.67885(8)nm,c=3.1902(3)nm,β=97.311(7)°,Z=8,μ=1.715mm-1,R=0.0334.中心锡原子为含有分子内羰基氧原子和N,N-二乙基二硫代氨基甲酸配体的两个硫原子配位的畸变八面体构型.波谱数据表明化合物1和2存在着分子内羰基氧原子对锡原子的配位,而在化合物3和4中这一配位则被两个或三个双齿二硫代氨基甲酸配体所替代.化合物2的理论研究表明AM1半经验计算可以成功预测这类有机锡化合物的几何构型.
합성료2-배기양탄기을기삼록화석급기N,N-이을기이류대안기갑산배합물,통과원소분석、IR、1H화13C NMR급X-사선단정연사대기결구진행료표정.화합물2속우단사정계,C2/c공간군,정포삼수위a=1.90867(17)nm,b=0.67885(8)nm,c=3.1902(3)nm,β=97.311(7)°,Z=8,μ=1.715mm-1,R=0.0334.중심석원자위함유분자내탄기양원자화N,N-이을기이류대안기갑산배체적량개류원자배위적기변팔면체구형.파보수거표명화합물1화2존재착분자내탄기양원자대석원자적배위,이재화합물3화4중저일배위칙피량개혹삼개쌍치이류대안기갑산배체소체대.화합물2적이론연구표명AM1반경험계산가이성공예측저류유궤석화합물적궤하구형.
2-Cyclohexyloxycarbonylethyltin trichloride and its complexes with N, N-diethyldithiocarbamate, (CH2)5CHOCOCH2CH2SnCl3- x[S2CN(Et)2] x (x = 0, 1; 1, 2; 2, 3; 3, 4), were synthesized and characterized by the meansof elemental analysis, IR, 1H and 13C NMR and X-ray single crystal diffraction. The crystal structure of complex 2(monoclinic space group C2/c with unit cell parameters a = 1. 90867(17) nm, b = 0. 67885 (8) nm, c = 3. 1902(3) nm, β = 97.311 (7)°, Z = 8, μ = 1.715mm-1, R = 0. 0334) shows that the tin atom adopts a distorted octa-hedral geometry via the N, N-diethyldithiocarbamate ligand and intramolecular carbonyl oxygen to tin coordination.The spectral data suggest that intramolecular carbonyl oxygen to tin coordination in 1 is existent and is not allowedin order to accommodate two and three bidentate dithiocarbamate ligands in 3 and 4 respectively. Theoretical studyfor 2 indicates that AM1 semi-empirical calculations successfully predict the molecular geometries for these organ-otin compounds in the solid. CCDC: 2, 168460.