X-ray and DFT Crystal Structure Determination and Conformational Analysis of a Pyrethroid Compound

查看全文 作　　者：YAHIAOUI [1]Salem;CHOUAIH [1]Abdelkader;HAMZAOUI [1]Fodil

机构地区：[1]Laboratoire de Structure,Elaboration et Applications des Materiaux Moleculaires(SEA2M),University of Mostaganem,27000 Mostaganem,Algeria

出　　处：《Chinese Journal of Structural Chemistry》索引2013年第32卷第10期,共9页

摘　　要：The structure of(E)-N-[(E)-3-[(1R,2R)-2-(3,4-dibromo-phenyl)-1-fluro-cyclopropyl]-allylidene]-2-θ-tolyl-acetamide(C_(21)H_(18)ONFBr_2,M_r=479.18)has been determined by X-ray singlecrystal diffraction and theoretical calculations to establish the configuration,stereochemistry and a stable conformation of the molecule.The compound crystallizes in the monoclinic space group P2_1/c,a=28.3452(10),b=4.9311(10),c=14.257(2)A,β=102.7654(10)°,V=1943.5(5)A^3 and Z=4.The structure has been refined to the final R=0.05 for the observed structure factors with I>3σ(I).Theoretical calculations in the ground state have been carried out for the compound studied using the Hartree-Fock(HF)and density functional theory(DFT)(B3LYP)with 6-31G(d,p)basis sets.The results show that the studied compound prefers the keto form.The compound involves intra-and intermolecular hydrogen bonding of C-H…O and C-H…F types,which further stabilize the structure and display a trans configuration for the C=N and C=C double bonds.The calculated results show that the predicted geometry can well reproduce the structural parameters. 关键词：晶体结构测定化合物 DFT 拟除虫菊酯构象分析 X射线 X-射线单晶衍射密度泛函理论

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X-ray and DFT Crystal Structure Determination and Conformational Analysis of a Pyrethroid Compound

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