کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376833 | 1504333 | 2006 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study of adducts of dimethyl sulfide with hydroperoxyl and hydroxyl radicals
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Structures and energies of complexes of dimethyl sulfide (DMS) with hydroxyl (OH) and hydroperoxyl (HO2) radicals have been studied using ab initio and density functional theory. Two isomers of the complex between OH and DMS were found, one dipole-dipole complex and one 3eâ/2c complex. The binding energies (D0) of these two complexes have been found to be consistent with previous studies. This is the first reported study of the complex between DMS and HO2. One structure was found for this complex, and the binding energy (D0) has been determined to be 9.0 kcal molâ1 using the fully optimized MP2/6-311++G(3df,3pd) level of theory. Vibrational and rotational constants are also presented for all of complexes calculated. Thermodynamic parameters and equilibrium constants for the formation of these complexes from the monomers have been calculated. The results have been related to laboratory experiments studying these reactions, and some implications to oxidation of DMS in the atmosphere have been discussed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 326, Issues 2â3, 1 August 2006, Pages 335-343
Journal: Chemical Physics - Volume 326, Issues 2â3, 1 August 2006, Pages 335-343
نویسندگان
Simone Aloisio,