کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417373 | 1506919 | 2009 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Uncharged analogues of the phenalenyl cation: Hartree-Fock, Møller-Plesset, and density functional computational investigations of the isomers of boraphenalene
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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: Uncharged analogues of the phenalenyl cation: Hartree-Fock, Møller-Plesset, and density functional computational investigations of the isomers of boraphenalene Uncharged analogues of the phenalenyl cation: Hartree-Fock, Møller-Plesset, and density functional computational investigations of the isomers of boraphenalene](/preview/png/5417373.png)
چکیده انگلیسی
The four isomers of boraphenalene, 1-bora-, 2-bora-, 3a-bora-, and 9b-boraphenalene, have been examined at the Hartree-Fock 6-31G(d) and the density functional B3LYP/6-31G(d) and B3PW91/6-31G(d) levels of theory as both singlet and triplet species. The Hartree-Fock structures were also examined, and fully optimized, at the Møller-Plesset MP2/6-31G(d) level of theory with all electrons included in the correlation calculations. At the Hartree-Fock level of theory, the ground state systems are the singlet states for 1-bora- and 9b-boraphenalene and the triplet states for 2-bora- and 3a-boraphenalene; the triplet 2-boraphenalene system is the global minimum. Conversely, at both density functional levels of theory, the singlet states are the ground states for all four isomers and the singlet 1-boraphenalene system is the global minimum. At the Møller-Plesset level of theory, the singlet states are the ground states for 1-bora-, 2-bora-, and 9b-boraphenalene, but the triplet state is the ground state for 3a-boraphenalene and the singlet 1-boraphenalene system is the global minimum. The triplet state of the 1-boraphenalene isomer, at the Hartree-Fock and Møller-Plesset levels of theory, is not a minimum, but rather optimizes to a ring-opened triplet system which, when then calculated as a singlet system, transforms to a substituted bora-acenaphthylene.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 904, Issues 1â3, 30 June 2009, Pages 49-56
Journal: Journal of Molecular Structure: THEOCHEM - Volume 904, Issues 1â3, 30 June 2009, Pages 49-56
نویسندگان
Joan M. Zoellner, Robert W. Zoellner,