کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591228 | 1507010 | 2005 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
DFT study on two C16H12 isomers of bipentaprismane
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
Structures, energies, and vibrational frequencies have been calculated for two C16H12 isomers of bipentaprismane at the B3LYP/6-31G** level of theory. Thus, two C16H12 isomers of bipentaprismane have the form of coplanar bi-pentaprismane-cage molecules. The symmetry of one isomer is D2h and that of another is D2d. Heats of formation for two C16H12 isomers of bipentaprismane have been estimated in this paper. Heats of formation as well as the vibrational analysis indicate that two C16H12 isomers of bipentaprismane enjoy sufficient stability to allow for its experimental preparation. The reason of the different stability of the two C16H12 isomers has been discussed here.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 725, Issues 1â3, 11 July 2005, Pages 247-250
Journal: Journal of Molecular Structure: THEOCHEM - Volume 725, Issues 1â3, 11 July 2005, Pages 247-250
نویسندگان
Feng-Ling Liu, Shuai Feng, Wei-Ling Guo, Yu-Qing Zhai,