An ab initio and density functional theory study on the mechanism for the reaction of OH with 2-ethylfuran

Weichao Zhang,Lailong Mu,Benni Du,Changjun Feng

doi:10.1007/s11224-008-9391-y

An ab initio and density functional theory study on the mechanism for the reaction of OH with 2-ethylfuran

Weichao Zhang, Lailong Mu + Show 2 more

https://doi.org/10.1007/s11224-008-9391-y

Copy DOI

Journal: Structural Chemistry	Publication Date: Dec 4, 2008
Citations: 15

Affiliation: Jiangsu Normal University

#G3MP2B3 Levels Of Theory #Reaction Of OH + Show 8 more

Abstract
Full-Text
Similar Papers

Abstract

The mechanism of the reaction of OH + 2-ethylfuran has been investigated using the G3MP2 and G3MP2B3 levels of theory. The geometric parameters of all species involved in the reaction have been optimized at the MP2 and B3LYP levels of theory with 6-311G(d,p) basis set. The overall profile of doublet potential energy surface (PES) for the OH + 2-ethylfuran reaction has been constructed using the G3MP2 and G3MP2B3 methods. The results show that the addition-elimination mechanism dominates the OH + 2-ethylfuran reaction and the major products are CH3CH2C(OH)CHCHCHOH (P8) and CH3CH2COCHCHCHOH (P6).

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call

Similar Papers

Paper Title

Journal

Date

Author

View more papers

More From: Structural Chemistry

Paper Title

Journal

Date

Author

View more papers

Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.