کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5388343 | 1505114 | 2007 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Stabilities and properties of O3-HOCl complexes: A computational study
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
MP2/6-311++G(2d,2p) and MP2/aug-cc-pVTZ calculations are used to analyze the interaction between hypochlorous acid (HOCl) and ozone. Six and five minima are located on the potential energy surface of HOClâ¯O3 complexes at MP2/6-311++G(2d,2p) and MP2/aug-cc-pVTZ computational levels, respectively. The more strongly bound contains OHâ¯O along with Oâ¯Cl bond. The rest of the minima present in addition to the OHâ¯O hydrogen bond, Oâ¯O and Oâ¯Cl interactions. Binding energies of the complexes corrected with BSSE lies in the range of 6-12 and 9-16 kJ molâ1 at MP2/6-311++G(2d,2p) and MP2/aug-cc-pVTZ levels, respectively. The atom in molecules (AIM) theory was also applied to explain the nature of the complexes.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 449, Issues 1â3, 26 November 2007, Pages 23-27
Journal: Chemical Physics Letters - Volume 449, Issues 1â3, 26 November 2007, Pages 23-27
نویسندگان
Mohammad Solimannejad, Ibon Alkorta, Jose Elguero,