Theoretical study of a reaction mechanism of tropospheric interest: CH3CH2F + OH. (1st December 2013)

• Record Type: Journal Article
• Authors: Wang, Hongliang; Wang, Bingxing; Wang, Bingli; Yang, Bing
• Is Part Of: Progress in reaction kinetics and mechanism. Volume 38:Number 4(2013)
• Page Start: 342
• Page End: 358
• Publication Date: 2013-12-01
• Subjects: Chemical kinetics -- Periodicals; 541.39405
• DOI: 10.3184/146867813X13744829848125
• Languages: English
• ISSNs: 1468-6783

Abstract

Dual-level electronic structure calculation has been performed to investigate the mechanism and all possible channels of OH radical reaction with CH3CH2F. Geometries and frequencies are computed at the B3LYP/6-311G(d, p) level of theory for all stationary points and complexes and transition states are located. Potential energy surfaces are constructed at the PMP2/cc-pVTZ//B3LYP/6311G(d, p) level + ZPE correction. Four types of reaction channels are identified: hydrogen abstraction, fluorine abstraction and attack on carbon atom along or perpendicular to the C – C bond axis. Hydrogen abstraction channels have lower barriers and are more exothermic, while out-of-plane β – H abstraction with the lowest barrier is competitive with α – H abstraction. Due to the high energy barrier, contributions of non-H abstraction channels are excluded. The influence of hydrogen bonding interaction is clearly observed in the barrier heights.