کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416308 | 1506888 | 2010 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Density functional theory for N-O bond dissociation enthalpies of quinoxaline-1,4-dioxide derivatives: Theoretical method assessment and prediction
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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 performance of a variety of density functional theories (DFT) used for calculating N-O bond dissociation enthalpies (BDEs) of quinoxaline-1,4-dioxide derivatives is examined. It was observed that mPW1PW91, B3LYP, B1B95, and BMK functionalities significantly outperformed other popular density functional theory methods, including B3PW91, B1LYP, and B3P86. In particular, the mPW1PW91 method was recommended because of its accuracy. Subsequently, first, second, total, and mean N-O BDEs for a new synthetic veterinary medicine, Quinocetone, were determined. The predictions obtained via the mPW1PW91 were 240.4, 251.0, 508.4, and 254.2Â kJÂ molâ1, respectively.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 957, Issues 1â3, 15 October 2010, Pages 36-40
Journal: Journal of Molecular Structure: THEOCHEM - Volume 957, Issues 1â3, 15 October 2010, Pages 36-40
نویسندگان
Jiaheng Zhang, Wenfeng Zhou, Bing Peng, Suxia Zhang, Haixiang Gao, Zhiqiang Zhou,