کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417567 | 1506938 | 2008 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical studies of bond dissociation energies for removal of the nitrile group in some nitrile 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
The CCN bond distances and bond dissociation energies (BDEs) are estimated by utilizing quantum chemical calculations for 16 nitrile compounds. Since DFT methods have been researched to have low basis sets sensitivity for small and medium molecules in our earlier work [Jun Zhao, Xinlu Cheng, Xiangdong. Yang, J. Mol. Struct. (Theochem) 766 (2006) 87] 16 nitrile compounds are studied by employing the hybrid density functional theory (B3LYP, B3PW91, B3P86) and the complete basis set (CBS-Q) method in conjunction with the 6-311Gââ basis set. The obtained results are compared with the available experimental data. It is demonstrated that CBS-Q method, which can produce reasonable BDEs for some systems, seems unable to predict accurate BDEs here. While, the B3P86 calculated results agree very well with the experimental values. So B3P86 method is suitable for computing the reliable BDEs of CCN bond for nitrile compounds.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 863, Issues 1â3, 30 August 2008, Pages 133-136
Journal: Journal of Molecular Structure: THEOCHEM - Volume 863, Issues 1â3, 30 August 2008, Pages 133-136
نویسندگان
Jun Zhao, Kunshi Zhang, Xinlu Cheng, Xiangdong Yang,