کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5395080 | 1505655 | 2011 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A natural bond orbital analysis of hydrocarbon radicals
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The methodology of natural bond orbital (NBO) analysis has been applied to the study of alkyl and cycloalkyl radicals with the objective of finding relationships between donor/acceptor computed stabilization energies and isotropic Fermi contact couplings (HFCs). A linear correlation was found between computed β-C-H hyperfine coupling constants and 2nd order perturbation energies, i.e. hyperconjugation. A linear correlation was established between HFCs and the complete range of cos2 θ of dihedral angles defined by the orbital axes of 2pC-radicals with vicinal β-C-H* bonds. The dominant spin transmission mechanism is attributed to hyperconjugation with smaller contributions from spin polarization.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 970, Issues 1â3, 1 September 2011, Pages 73-78
Journal: Computational and Theoretical Chemistry - Volume 970, Issues 1â3, 1 September 2011, Pages 73-78
نویسندگان
Ronald R. Sauers,