کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5395313 | 1505661 | 2011 | 12 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A theoretical study on structures, stabilities, and potential energy surfaces of planar BnP2 (n = 1-7)
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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 study on structures, stabilities, and potential energy surfaces of planar BnP2 (n = 1-7) A theoretical study on structures, stabilities, and potential energy surfaces of planar BnP2 (n = 1-7)](/preview/png/5395313.png)
چکیده انگلیسی
The geometries, stabilities, and potential energy surfaces of possible isomers of BnP2 (n = 1-7) are explored and investigated at the CCSD(T)/6-311+G(d)//B3LYP/6-311+G(d) level. Many planar structures for the possible isomers of BnP2 (n = 1-7) and transition states are located. The lowest-energy structures (1a-7a) of BnP2 exhibit belt-like growth feature with two phosphorus atoms capped to two terminal B-B edges of Bn unit. The lowest-energy structures B2P2(2a), B4P2(4a), and B6P2(6a) are more stable than their neighbors. Especially, the lowest-energy isomer (4a) of B4P2 has exceptional stability. Results from molecular orbital analysis suggest that the formation of the delocalized Ï, the Ï-radial, and Ï-tangential MOs is favorable to stabilizing the structures of lowest-energy isomers (1a-7a) of BnP2. In addition, results from molecular orbital and nucleus independent chemical shift demonstrate that BP2 and B7P2 may have aromaticity. Importantly and interestingly, the lowest-energy isomers (2a, 3a, 4a, 5a, and 6a) of BnP2 (n = 2-6) are stable both thermodynamically and kinetically at the CCSD(T)/6-311+G(d)//B3LYP/6-311+G(d) level and may be observable in laboratory, which is helpful for further experimental studies of BnP2.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 964, Issues 1â3, March 2011, Pages 121-132
Journal: Computational and Theoretical Chemistry - Volume 964, Issues 1â3, March 2011, Pages 121-132
نویسندگان
Chunyan He, Jingling Shao, Rongwei Shi, Xiaolei Zhu,