کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5395259 | 1505659 | 2011 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Regulating function of alkali metal on the strength of OHâ¯O hydrogen bond in phenol-water complex: Weak to strong and strong to weak
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
چکیده انگلیسی
Quantum chemical calculations have been performed for the complexes of phenol and M-substituted phenol (M = Li, Na, K) with water to investigate the regulating function of the M atom on the strength of OHâ¯O hydrogen bond. The results show that the presence of the M atom in the phenol ring enhances the hydrogen bond with water as the proton donor but weakens the hydrogen bond with water as the proton acceptor. The regulating effect of alkali metal confirms to the order of Li < Na < K. Natural bond orbital and aims in molecules analyses have been carried out to unveil the regulating mechanism of the M atom. It is demonstrated that the M effect is realized through the hyperconjugation and electrostatic induction interactions.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 966, Issues 1â3, June 2011, Pages 278-283
Journal: Computational and Theoretical Chemistry - Volume 966, Issues 1â3, June 2011, Pages 278-283
نویسندگان
Xiulin An, Bo Jing, Qingzhong Li,