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Acta Chimica Sinica ›› 2009, Vol. 67 ›› Issue (9): 923-928. Previous Articles     Next Articles

Original Articles

2,2’-二甲基-4,4’-联噻唑与CHCl3分子间相互作用的理论研究

尹京花a 周子彦b 王凌宇a 吴 学*,a

  

  1. (a延边大学长白山生物功能因子省部共建教育部重点实验室 延吉 133002)
    (b山东理工大学化学工程学院 淄博 255049)

  • 投稿日期:2008-06-18 修回日期:2008-09-25 发布日期:2009-05-14
  • 通讯作者: 吴学

Theoretical Research on Intermolecular Interaction between 2,2’-Dimethyl-4,4’-bithiazole and Chloroform

Yin, Jinghua a Zhou, Ziyan b Wang, Lingyu a Wu, Xue *,a

  

  1. (a Education Ministry Key Laboratory of Natural Resources of the Changbai Mountain and Functional Molecules, Yanji 133002)
    (b College of Chemical Engineering, Shandong University of Technology, Zibo 255049)
  • Received:2008-06-18 Revised:2008-09-25 Published:2009-05-14
  • Contact: Xue Wu

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The cis-trans isomers of 2,2’-dimethyl-4,4’-bithiazole, 1∶1 hydrogen-bond complex (I) between trans-2,2’-dimethyl-4,4’-bithiazole and chloroform, and hydrogen-bond complex (II) between cis-2,2’- dimethyl-4,4’-bithiazole and chloroform were studied by using ab initio calculation at MP2/6-31G(d,p) basis set level. The results showed that in the gas phase, trans-2,2’-dimethyl-4,4’-bithiazole was more stable than cis-2,2’-dimethyl-4,4’-bithiazole. There are strong hydrogen-bonds existing in the 1∶1 hydrogen-bond complexes, as interaction between the lone pair electrons on the N atom and σ*(C—H) antibonding orbitals in chloroform molecule, as well as weak interaction between C—H and Cl. The existing hydrogen-bonds made cis-2,2’-dimethyl-4,4’-bithiazole more stable in chloroform solvent.

Key words: ab initio, 2,2’-dimethyl-4,4’-bithiazole, hydrogen bond, natural bond orbital analysis, electronic spectra