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采用X射线衍射法测定二苯并噻吩亚砜单晶结构,发现晶体中二苯并噻吩亚砜分子以反平行三明治式的结构Ⅲ和反平行位移式的结构Ⅳ两种堆砌方式交替堆砌形成有序π-π堆积晶体。二苯并噻吩亚砜单晶结构属于三斜型,空间群为P1,晶体参数为:a=0.84712nm,b=0.94137nm,c=1.20380nm,α=97.866°,β=106.2630°,γ=96.437°,V=0.9014nm3,R1(全部数据)=0.0348和ωR2(全部数据)=0.0814。利用BHandH/6-31+G**方法计算了二苯并噻吩亚砜分子间的π-π堆积作用,Ⅲ和Ⅳ堆砌模式的π-π堆积效应作用能相当大,其计算值分别为-36.06kJ/mol和-39.83kJ/mol,电荷分布表明正负电荷匹配是稳定晶体π-π堆积体系的重要因素。
The structure of dibenzothiophene sulfoxide single crystal was determined by X-ray diffraction. It was found that the dibenzothiophene sulfoxide molecules in the crystal were alternately piled with anti-parallel sandwich structure III and anti-parallel displacement structure IV Order π-π stacking crystals. The dibenzothiophene sulfoxide single crystal structure belongs to the triclinic type, the space group is P1, the crystal parameters are: a = 0.84712 nm, b = 0.94137 nm, c = 1.20380 nm, α = 97.866 °, β = 106.2630 °, 96.437 °, V = 0.9014 nm3, R1 (all data) = 0.0348 and ωR2 (all data) = 0.0814. The π-π stacking effect between dibenzothiophene sulfoxide molecules was calculated by the BHandH / 6-31 + G ** method. The π-π stacking effect of the stacking modes Ⅲ and Ⅳ can be quite large, and their calculated values are - 36.06 kJ / mol and -39.83 kJ / mol. The charge distribution shows that positive and negative charge matching are the important factors to stabilize the crystal π-π deposition system.