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用X射线单晶衍射法测定了标题化合物的晶体结构,并用PCILO方法进行了构象分析。C_(11)H_8OS属于正交晶系,空间群P2_12_12_1,a=11.945(4),b=10.236(7),c=7.649(4),Z=4,Dc=1.37g/cm~3。由于分子内存在空间位阻,分子骨架不呈平面状。噻吩环与羰基骨架平面的二面角(θ_1)为21°,苯环与其的二面角(θ_2)为32°。计算得到的最低能量构象与晶态构象一致。文中讨论了分子的形状、空间位阻、基团共轭能力对构象的影响和孤立态分子在整个构象空间的势能变化。
The crystal structure of the title compound was determined by X-ray single crystal diffraction and conformational analysis was performed by the PCILO method. The C_ (11) H_8OS belongs to the orthorhombic system. The space group P2_12_12_1, a = 11.945 (4), b = 10.236 (7), c = 7.649 (4), Z = 4 and Dc = 1.37g / cm ~ 3. Due to the steric hindrance in the molecule, the molecular skeleton is not planar. The dihedral angle (θ_1) of the thiophene ring to the carbonyl skeleton plane was 21 °, and the dihedral angle (θ_2) of the benzene ring to it was 32 °. The calculated lowest energy conformation is consistent with the crystalline conformation. In this paper, the influence of molecular shape, steric hindrance, group conjugation ability on conformation and the potential energy of isolated molecules in the whole conformational space are discussed.