Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1251271 | Arabian Journal of Chemistry | 2015 | 4 Pages |
Abstract
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.
Related Topics
Physical Sciences and Engineering
Chemistry
Chemistry (General)
Authors
Abolfazl Shiroudi, Ehsan Zahedi,