کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
29335 | 44154 | 2007 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Investigation of the photo-dissociation reactions for alkyl nitrite by quantum chemical molecular dynamics program “Colors-Excite”
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
بیو مهندسی (مهندسی زیستی)
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Investigation of the photo-dissociation reactions for alkyl nitrite by quantum chemical molecular dynamics program “Colors-Excite” Investigation of the photo-dissociation reactions for alkyl nitrite by quantum chemical molecular dynamics program “Colors-Excite”](/preview/png/29335.png)
چکیده انگلیسی
The photodissociation of alkyl nitrites series (RONO) in gaseous state were studied using density functional theory with Amsterdam Density Functional program (ADF2000) and quantum chemical molecular dynamical method by “Colors-Excite” code. The different dissociative phenomena have been explained by this investigation. Alkyl nitrites were shifted to their excited states by capturing the light energy and the bonds of O-N (RO-NO) were broken. A two-step reaction occurred for methyl nitrite (THN) to yield the diverse products, such as RO radical, NO and HNO, whereas only one-step reaction occurred for tert-butyl nitrite (TBN). The consistent results in theoretical calculation and experiment, including geometrical structures and excitation energies, demonstrated the good performances of “Colors-Excite”.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 187, Issue 1, 5 March 2007, Pages 119-126
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 187, Issue 1, 5 March 2007, Pages 119-126
نویسندگان
Xiaojing Wang, Yajun Wang, Chen Lv, Momoji Kubo, Akira Miyamoto,