کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417508 | 1506924 | 2009 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
PCM study of bond dissociation energies in N-nitroso compounds
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
A PCM continuum model, at the B3LYP, B3P86, and B3PW91 three-parameter hybrid DFT methods with 6-31Gââ and 6-311Gââ basis sets, is used to study the bond dissociation energies (BDEs) of N-nitroso compounds. Compared the computed results with the experimental values, it is noted that B3P86 method is a better method to compute the bond dissociation energies of N-nitroso compounds among the DFT methods selected. The substituent effects on the BDEs of the N-NO bond are analyzed and it is shown that the BDE of the N-NO bond increases with the increment of the Hammett constants of substituent groups for the second series of N-nitroso compounds. Subsequently, some NO-donors such as N-nitroso compounds, O-nitrosyl carboxylate compounds and S-Nitrosothiols are compared.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 899, Issues 1â3, 15 April 2009, Pages 42-45
Journal: Journal of Molecular Structure: THEOCHEM - Volume 899, Issues 1â3, 15 April 2009, Pages 42-45
نویسندگان
Li Xiao-Hong, Tang Zheng-Xin, Zhang Xian-Zhou,