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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),b=6.902 0(14),c=16.021(3),α=90.00(3)。,β=104.48(3)。,γ=90.00(3)°,V=3 622.1(13)~3。晶体分子内通过N-H…N氢键和C-H…0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。
Single crystals of bensulfuron-methyl were prepared and the crystal structure was determined by X-ray diffraction. Bensulfuron-methyl crystal belongs to monoclinic system, C2 / c space group. The unit cell parameters are: a = 33.831 (7) , b = 6.902 0 (14) , c = 16.021 (3) , α = 90.00 (3). , β = 104.48 (3). , γ = 90.00 (3) °, V = 3 622.1 (13) ~ 3. Crystal molecules through N-H ... N hydrogen bonds and C-H ... 0 hydrogen bond to form two six-membered ring, the molecular structure is more stable. The angle between the plane of the benzene ring and the plane of the pyrimidine ring is 50.00 (15) °. Crystals with 1 center symmetrical dimer as the basic repeat unit. Two molecules are connected by N-H ... O hydrogen bonds and C-H ... O hydrogen bonds. Crystals are formed by van der Waals forces deposited by these dimers. Using Gaussian 03 program, the optimized structure, charge distribution, stability, frontier orbital population analysis and 3D schematic of the molecule were calculated by B3LYP / 6-31G (d, p) method. Calculated molecular bond length keying data and X-ray diffraction crystal structure data are basically consistent. The difference between the calculated value of the bond length and the bond angle and the X-ray diffraction data confirm the intermolecular hydrogen bonding in the crystal.