Publication Date:
2012-04-07
Description:
The mechanism of the reaction of osmium atom with acetaldehyde has been investigated with a DFT approach. All the stationary points are determined at the UB3LYP/ sdd /6-311++G** level of the theory. Both ground and excited state potential energy surfaces are investigated in detail. The present results show that the title reaction start with the formation of a CH 3 CHO-metal complex followed by C-C, aldehyde C-H, C-O, and methyl C-H activation. These reactions can lead to four different products (HOsCH 3 + CO, OsCO + CH 4 , OsCOCH 3 + H, and OsO + C 2 H 4 ). The minimum energy reaction path is found to involve the spin inversion in the initial reaction step. This potential energy curve-crossing dramatically affects reaction exothermic. The present results may be helpful in understanding the mechanism of the title reaction and further experimental investigation of the reaction. Content Type Journal Article Category Structure of Matter and Quantum Chemistry Pages 798-804 DOI 10.1134/S0036024412050135 Authors Guo-Liang Dai, School of Pharmaceutical and Chemical Engineering, Taizhou University, Linhai, 317000 China Chuan-Feng Wang, School of Pharmaceutical and Chemical Engineering, Taizhou University, Linhai, 317000 China Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5
Print ISSN:
0036-0244
Electronic ISSN:
1531-863X
Topics:
Chemistry and Pharmacology
,
Physics
