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《Journal of Southwest University(Natural Science Edition)》 2009-01
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Theoretical Study on Dihydrogen Bonds and H-Bonds of B_3N_3H_6 with H_xCF_(4-x)(x=1-3)

LUO Hong-juan,LI An-Yong,XU Li-fang,NI Jie School of Chemistry and Chemical Engineering,Southwest University,Chongqing 400715,China  
The formation of dihydrogen bonds B—H…H—C and traditional H-bonds N—H…F between B3N3H6 and HxCF4-x(x=1-3) is theoretically studied,using the density functional theory,and it is found that upon the formation of the dihydrogen bonds the BH bonds are red-shifted and the CH bonds are blue-shifts and that the formation of the traditional H-bonds make the NH bonds red-shifted.An analysis of the topological properties of the complexes shows that these intermolecular interactions are indeed H-bonds. Natural bond orbital analysis shows that these H-bonds can be interpreted with the theory of inter-and intra-molecular hyperconjugation and rehybridization.
【CateGory Index】: O621.1
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【Citations】
Chinese Journal Full-text Database 4 Hits
1 LI,An-Yong YAN,Xiu-Hua WANG,Su-Wen (School of Chemistry and Chemical Engineering,Southwest University,Chongqing 400715);Theoretical Study of the CH_3…Y Trifurcated Blue-Shifted Hydrogen Bonds[J];Acta Chimica Sinica;2007-24
2 WANG Hai-Yan1,2 ZENG Yan-Li1 ZHENG Shi-Jun1 MENG Ling-Peng1,(1Institute of Computational Quantum Chemistry,College of Chemical and Material Sciences,Hebei Normal University,Shijiazhuang 050016,P.R.China;2Department of Natural Drug,New Drug Research & Development Company,North China Pharmaceutial Company,Shijiazhuang 050015,P.R.China);Dihydrogen Bond between Pyrrole and a Series of Small Molecules[J];Acta Physico-Chimica Sinica;2007-07
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【Co-citations】
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1 LUO Hong-juan,LI An-yong(School of Chemistry and Chemical Engineering,Southwest University,Chongqing 400715,China);Dihydrogen Bonds and Traditional H-Bonds of B_3N_3H_6 with HF,HCl or H_2O[J];Journal of Jilin University(Science Edition);2009-02
2 Xiang,Zhenga Wu,Xiua Zheng,Yana Cai,Wanfeia Li,Laicai,a Tian,Anminb(a College of Chemistry and Material Science,Sichuan Normal University,Chengdu 610066)(b College of Chemistry,Sichuan University,Chengdu 610064);Theory Study on Hydrogen Bonding Interaction between Luteolin and Cytosine[J];Acta Chimica Sinica;2011-17
3 CHEN Si-Cong1,2 WANG Yu1 CHEN Jue-Xiao2 TENG Qi-Wen1, (1Department of Chemistry, Zhejiang University, Hangzhou 310027, P. R. China;2Department of Biomedical Engineering, Zhejiang University, Hangzhou 310027, P. R. China);Electronic Structures and Fluorescent Spectra of 1,4-divinylphenyl-bridged Triphenylenes[J];Acta Physico-Chimica Sinica;2008-02
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