Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5395313 | Computational and Theoretical Chemistry | 2011 | 12 Pages |
Abstract
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.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Chunyan He, Jingling Shao, Rongwei Shi, Xiaolei Zhu,