CAJ | 학술논문

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=3 622.1(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.
제비변밀광륭적단정병용X사선연사측정정체결구.변밀광륭정체속우단사정계,C2/c공간군.정포삼수위: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=3 622.1(13)(A)~3.정체분자내통과N-H…N경건화C-H…O경건형성2개륙원배,사분자결구교은정.분배평면화밀정배평면지간적협각위50.00(15)°.정체이1중심대칭이취체위기본중복단원.2개분자간이N-H…O경건화C-H…O경건련접.정체유저사이취체이범덕화작용력퇴적이성.사용Gaussian 03정서,용B3LYP/6-31G(d,p)법계산분자적우화결구、전하분포、은정성、전연궤도포거분석화3D시의도.산득분자적건장건각수거화X사선연사적정체결구수거기본상부.건장화건각적계산치여X사선연사수거지차증실정체중분자간적경건.
The single crystal of bensulfuron-methyl was cultured and the crystal structure was determined by X-ray diffraction.Thecrystal belongs to monoclinic C2/c,with a=33.831(7)(A),b=6.902 0(14) (A),c=16.021(3) (A),α=90.00(3)°，β=104.48（3）°，γ=90.00(3)°,V=3622.1(7)(A)~3.In the crystal,the intramolecular N-H… and C-H…O hydrogen bonds result in the formation of two six-membered rings,which may be effective in the stabilization of the struetum.The dihedral angle between the benzene and pyrimidine rings 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 or-bitals,population analysis and three-dimensional schematic diagram were calculated by B3LYP/6-31G(d,P)method.The resultshows that the bond lengths and bond angles obtained by quantum chemical calculation were almost the same with the values of X-raydiffraction.The difference between the two methods confirmed the intermoleeular hydrogen bonds in the crystal structure.