X-ray Structure and Density Functional Theory Investigations of 4-((2R)-2-(3,4-dibromophenyl)-1-fluoro cyclopropyl)-N-(o-tolyl)benzamide Compound  

作　　者：BENELHADJ-DJELLOUL Yamina BOUKABCHA Nourdine BENHALIMA Nadia YAHIAOUI Salem CHOUAIH Abdelkader ZANOUN Abdelouahab 

机构地区：[1]Laboratory of Technology and Solid Properties(LTPS),Abdelhamid Ibn Badis University of Mostaganem,Mostaganem 27000,Algeria [2]Département de Génie des Procédés,UniversitéAhmed Zabana de Relizane,Relizane 48000,Algeria [3]Département de Physique,Facultédes Sciences,UniversitéDr.Moulay Tahar de Saida,Saida 20000,Algeria [4]Ecole Normale Supérieure de Mostaganem,Mostaganem 27000,Algeria

出　　处：《Chinese Journal of Structural Chemistry》2020年第9期1601-1614,1554,共15页结构化学（英文）

摘　　要：In this work,the structure of 4-((2R)-2-(3,4-dibromophenyl)-1-fluorocyclopropyl)-N-(o-tolyl)benzamide(DBFB)has been determined at room temperature using single-crystal X-ray diffraction data.The structure of the compound was solved using 1464 observed reflections with I≥2σ(I).It crystallizes in monoclinic space group P21 with a=20.0820(10),b=10.2770(10),c=4.860(2)?,β=95.9600(10)°,V=997.6(4)?3,Z=2,Dc=1.675 g/m3,F(000)=500,Μr=503.18,μ=4.09 mm-1 and the final R=0.0639.The molecular packing of the title compound exhibits C–H???O and C–H???F hydrogen bonds forming a supramolecular network.Furthermore,conformational analysis has been performed in order to confirm the most stable conformer of the title compound.Geometrical parameters of the keto conformer in the ground state have been obtained using density functional theory(DFT)method with B3LYP/6-31G(d,p)level of theory.In general,a good agreement between the calculated and experimental results was observed.The normal modes of vibration,molecular boundary orbitals(HOMO and LUMO),reactivity descriptors,Mullikan atomic charges and molecular electrostatic potential for the title compound have been evaluated and discussed.

关 键 词：C23H18Br2FNO INSECTICIDE crystal structure DFT HOMO-LUMO 

分 类 号：TQ246.3[化学工程—有机化工]