摘要
制备苄嘧磺隆的单晶并用x射线衍射测定晶体结构。苄嘧磺隆晶体属于单斜晶系,C2/c空间群。晶胞参数为:a=33.831(7)A,b=6.9020(14)A,c=16.021(3)A,α=90.00(3)°,β=104.48(3)°,γ=90.00(3)°,V=3622.1(13)A^3。晶体分子内通过N-H…N氢键和C-H…O氢键形成2个六元环,使分子结构较稳定。苯环平面和嘧啶环平面之间的夹角为50.00(15)°。晶体以1中心对称二聚体为基本重复单元。2个分子间以N-H…O氢键和C-H…O氢键连接。晶体由这些二聚体以范德华作用力堆积而成。使用Gaussian 03程序,用B3LYP/6-31G(d,p)法计算分子的优化结构、电荷分布、稳定性、前沿轨道布居分析和3D示意图。算得分子的键长键角数据和X射线衍射的晶体结构数据基本相符。键长和键角的计算值与X射线衍射数据之差证实晶体中分子间的氢键。
The single crystal of bensulfuron-methyl was cultured and the crystal structure was determined by X-ray diffraction. The crystal belongs to monoclinic C2/c, with a=33.831(7)A,b=6.9020(14)A,c=16.021(3)A,α=90.00(3)°,β=104.48(3)°,γ=90.00(3)°,V=3622.1(13)A^3. In the crystal, the intramolecular N-H…N and C-H…O hydrogen bonds result in the formation of two six-membered tings, which may be effective in the stabilization of the structure. The dihedral angle between the benzene and pyrimidine tings is 50. 00 ( 15 )°. Between two molecules, there are intermolecular N-H…O and C-H…O hydrogen bonds to form centrosymmetric dimers. The optimized structure, charge distribution, molecular stability, HOMO, LUMO, composition of frontier orbitals, population analysis and three-dimensional schematic diagram were calculated by B3LYP/6-31G (d, p) method. The result shows that the bond lengths and bond angles obtained by quantum chemical calculation were almost the same with the values of X-ray diffraction. The difference between the two methods confirmed the intermolecular hydrogen bonds in the crystal structure.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2009年第11期1503-1508,共6页
Computers and Applied Chemistry
关键词
苄嘧磺隆
晶体结构
量子化学计算
bensulfuron-methyl, crystal structure, quantum chemical calculation