کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417993 | 1506959 | 2007 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A theoretical investigation on the potential energy surface of CN2H rotation of the encapsulated 1-bicyclo[2.2.1]heptyldiazirine
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: A theoretical investigation on the potential energy surface of CN2H rotation of the encapsulated 1-bicyclo[2.2.1]heptyldiazirine A theoretical investigation on the potential energy surface of CN2H rotation of the encapsulated 1-bicyclo[2.2.1]heptyldiazirine](/preview/png/5417993.png)
چکیده انگلیسی
The potential energy surface (PES) of CN2H rotation of the encapsulated 1-bicyclo[2.2.1]heptyldiazirine (BHD) inside a molecular container: Cram's hemicarcerand (CH) was explored using two different DFT involved ONIOM methods: B3LYP/6-31Gââ//ONIOM(B3LYP/6-31Gâ: AM1) and B971/6-31Gââ//ONIOM(B971/6-31Gâ: AM1). The free-state PES of CN2H rotation was also calculated, respectively by B3LYP/6-31Gââ//B3LYP/6-31Gâ and B971/6-31Gââ//B971/6-31Gâ methods for comparison. The findings in this study have shown that the PES profiles differ from each other notably in the two states. In the encapsulated state the rotation barrier corresponding to the free-state conversion with the largest rotation barrier increases by about 2Â kcal/mol, which has exceeded the largest rotation barrier in the free-state. The conformational preference behavior towards certain BHD isomers, which might be in better conformational compatibility with the container, has been demonstrated.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 820, Issues 1â3, 15 October 2007, Pages 80-84
Journal: Journal of Molecular Structure: THEOCHEM - Volume 820, Issues 1â3, 15 October 2007, Pages 80-84
نویسندگان
Xiuli Wang, Zuoyin Yang, Ju Wang, Jingchang Zhang, Weiliang Cao,