کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1251271 | 1496036 | 2015 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study of the pressure dependent rate constants of the thermal decomposition of β-propiolactone
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی (عمومی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
A theoretical study of the thermal decomposition of β-propiolactone is carried out using ab initio molecular orbital (MO) methods at the MP2/6-311+G∗∗ level and Rice–Ramsperger–Kassel–Marcus (RRKM) theory. The reported experimental results showed that decomposition of β-propiolactone occurred by three competing homogeneous and first order reactions. For the three reactions, the calculation was also performed at the MP2/6-311+G∗∗ level of theory, as well as by single-point calculations at the B3LYP/6-311+G∗∗//MP2/6-311+G∗∗, and MP4/6-311+G∗∗//MP2/6-311+G∗∗ levels of theory. The fall-off pressures for the decomposition in these reactions are found to be 2.415, 9.423 × 10−2 and 3.676 × 10−3 mmHg, respectively.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Arabian Journal of Chemistry - Volume 8, Issue 5, September 2015, Pages 644–647
Journal: Arabian Journal of Chemistry - Volume 8, Issue 5, September 2015, Pages 644–647
نویسندگان
Abolfazl Shiroudi, Ehsan Zahedi,