Theoretical study of isomeric branching in the isoprene-OH reaction: implications to final product yields in isoprene oxidation Academic Article

abstract

• The OH initiated oxidation of isoprene is important in tropospheric chemistry and has major implications for local and regional air quality. The reaction of isoprene with OH has been investigated by ab initio molecular orbital theory and unimolecular rate theory calculations. We report the energetics of the four possible adducts and the transition states associated with isomerization, which are energetically comparable to the dissociation of the adduct. We have employed CVTST and RRKM/ME theories based on the ab initio calculations to calculate the rates and branching ratios for the OH-isoprene reaction. The calculated fall-off behavior is consistent with recent experimental measurements.

authors

• North, Simon
• Zhang, Renyi

published proceedings

• CHEMICAL PHYSICS LETTERS

author list (cited authors)

• Lei, W. F., Zhang, R. Y., McGivern, W. S., Derecskei-Kovacs, A., & North, S. W.

citation count

• 62

complete list of authors

• Lei, WF||Zhang, RY||McGivern, WS||Derecskei-Kovacs, A||North, SW

publication date

• August 2000

publisher

• Elsevier  Publisher

published in

• CHEMICAL PHYSICS LETTERS  Journal

keywords

• 34 Chemical Sciences
• 3406 Physical Chemistry
• 51 Physical Sciences
• 5102 Atomic, Molecular And Optical Physics

Digital Object Identifier (DOI)

• 10.1016/S0009-2614(00)00736-3

start page

• 109

end page

• 114

volume

• 326

issue

• 1-2

URL

• http%3A%2F%2Fdx.doi.org%2F10.1016%2Fs0009-2614%2800%2900736-3