肖秀婵



【肖秀婵】个人简历
生日:1987.08.21
籍贯:山西省忻州市偏关县
毕业院校:忻州师范学院
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兴趣爱好:
交际
主要科研方向

目前看论文方向为GPCR偶联蛋白方面,主要研究受体蛋白与小分子的作用






近期发表文章
  • Substituent effects on electronic character of the C@N group and trans/cis isomerization in the C-substituted imine derivatives: A computational study

  • Journal of Molecular Structure: THEOCHEM,(2010) 7–13

    ShuHua He  , Ying Tan  , XiuChan Xiao  , LiJuan Zhu  , Yanzhi Guo  , Menglong Li*  , Anmin Tian  , Xuemei Pu  , ZhiMeng WANG  , Ning-Bew Wong 

    Abstract:  

    Substituent effects (R = F, OH, OCF3, OCH3, CN, CHO, NH2, NO, CH3, CF3, PH2, SH, SiH3) on C-substituted methanimine were investigated using B3LYP and G3 calculations. The physical origin of substituent effects is explored by means of NBO (nature bond orbital) and AIM (atoms in molecules) as well as correlation analysis. The results reveal that the p-withdrawing/donating ability of substituents plays a dominant role in influencing the atomic charge on the C@N nitrogen while the charge variation on the C@N carbon atom attached by substituents can be well described by the substituent group electronegativity. AIM analysis indicates that the substituent changes the atomic charge adjacent to it through the modification of its interatomic surfaces. In terms of NBO analysis, the effect of substituents on the trans/cis inversion barriers can be attributed to the substitution induced variations on hyperconjugation of lone pair on the inverting nitrogen (nN) into the adjacent r*(CAR) orbital in the transition state, and displays a strong dependence on the electronegativity of substituent groups. The isodesmic reaction suggests that the highly electronegative substituents along with strong p-donating character would obviously stabilize the C-substituted imines.