کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416392 | 1506894 | 2010 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Substituent effects on electronic character of the CN group and trans/cis isomerization in the C-substituted imine derivatives: A computational study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Substituent effects on electronic character of the CN group and trans/cis isomerization in the C-substituted imine derivatives: A computational study Substituent effects on electronic character of the CN group and trans/cis isomerization in the C-substituted imine derivatives: A computational study](/preview/png/5416392.png)
چکیده انگلیسی
Substituent effects (RÂ =Â 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 Ï-withdrawing/donating ability of substituents plays a dominant role in influencing the atomic charge on the CN nitrogen while the charge variation on the CN 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 Ïâ(CR) 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 Ï-donating character would obviously stabilize the C-substituted imines.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 951, Issues 1â3, 15 July 2010, Pages 7-13
Journal: Journal of Molecular Structure: THEOCHEM - Volume 951, Issues 1â3, 15 July 2010, Pages 7-13
نویسندگان
Shuhua He, Ying Tan, Xiuchan Xiao, Lijuan Zhu, Yanzhi Guo, Menglong Li, Anmin Tian, Xuemei Pu, Ning-Bew Wong,