کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5419209 | 1506991 | 2006 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A computational study of hydrogen bonding complexes between 1,2,3-triazine and water
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: A computational study of hydrogen bonding complexes between 1,2,3-triazine and water A computational study of hydrogen bonding complexes between 1,2,3-triazine and water](/preview/png/5419209.png)
چکیده انگلیسی
The hydrogen-bonded complexes between 1,2,3-triazine and water have been studied using density functional theory, second-order Moller-Plesset perturbation theory and complete-active-space self-consistent-field methods. For the 1,2,3-triazine-H2O complex, our calculations predicted two comparably stable hydrogen bonding formations with the water molecule interacting to the axis nitrogen and to the off-axis nitrogen of 1,2,3-triazine, respectively. In the lowest 1(n, Ï*) excited state, only the off-axis structure is found. This prediction of a ground-state like excited-state structure arises due to localization of the excitation on the central nitrogen; it presents a distinctly different paradigm for excited state hydrogen bonding than has been previously identified.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 766, Issues 2â3, 15 August 2006, Pages 83-86
Journal: Journal of Molecular Structure: THEOCHEM - Volume 766, Issues 2â3, 15 August 2006, Pages 83-86
نویسندگان
Li Yun-Chun, Li Quan, Zhao Ke-Qing,