کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9591194 1507010 2005 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Extraordinary β-silyl effects on C-H, N-H, and O-H bond dissociation energies
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Extraordinary β-silyl effects on C-H, N-H, and O-H bond dissociation energies
چکیده انگلیسی
Composite ab initio G3 calculations show that most of the β substituents have very little effects (less than 2 kcal/mol) on the C-H, N-H, and O-H bond dissociation energies (BDEs). However, β-silyl groups are found to be able to dramatically reduce the C-H, N-H, and O-H BDEs by ca. 3, 6, and 10 kcal/mol, respectively. Natural bond orbital analysis suggests that the extraordinary β-silyl effect is caused by the strong hyperconjugation interaction between the σSi-C bonding orbital and the half-filled p-orbital of the radical center.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 725, Issues 1–3, 11 July 2005, Pages 1-4
نویسندگان
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