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| 1 | X-ray and DFT Crystal Structure Determination and Conformational Analysis of a Pyrethroid Compound显示文摘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. | YAHIAOUI Salem CHOUAIH Abdelkader HAMZAOUI Fodil | 2013 | Chinese Journal of Structural Chemistry2013，32，10： | 1 |
| 2 | Determination of electrostatic parameters of a coumarin derivative compound C_(17)H_(13)NO_3 by x-ray and density functional theory显示文摘This work is devoted to the experimental determination of the electrostatic properties of the molecular 4-methyl-7-(salicylidene amino) coumarin(C17H13NC3) using high resolution x-ray diffraction data. The experimental results are compared with those obtained theoretically from calculation type ab initio. The experimental investigation is carried out using the molecular electron charge density distribution based on the multipolar model of Hansen and Coppens. However the theoretical calculations are conducted by using the molecular orbital B3 LYP method and the Hartree–Fock(HF) approximation with the basis set 6-31G(d,p) implemented in the Gaussian program. In addition to the structural analysis,the thermal agitation is also analyzed in terms of rigid blocks to ensure a better precision of the results. Subsequently, the electrostatic atomic and molecular properties such as the net charges, the molecular dipolar moment to highlight the nature of charge transfer existing within the molecule studied are derived. Moreover, the obtained electrostatic potential enables the localization of the electropositive and the electronegative parts of the investigated molecule. The present work reports in detail the obtained electrostatic properties of this biologically important molecule. | Youcef Megrouss Nadia Benhalima Rawia Bahoussi Nouredine Boukabcha Abdelkader Chouaih Fodil Hamzaoui | 2015 | Chinese Physics B2015，24，10： | 1 |
| 3 | X-ray Structure and Density Functional Theory Investigations of 4-((2R)-2-(3,4-dibromophenyl)-1-fluoro cyclopropyl)-N-(o-tolyl)benzamide Compound显示文摘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. | BENELHADJ-DJELLOUL Yamina BOUKABCHA Nourdine BENHALIMA Nadia YAHIAOUI Salem CHOUAIH Abdelkader ZANOUN Abdelouahab | 2020 | Chinese Journal of Structural Chemistry2020，39，9： | 0 |
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