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Theoretical Investigation of the NO3 Radical Addition to Double Bonds of Limonene

by Lei Jiang 1,2, Wei Wang 2,* and Yi-Sheng Xu 2
1
College of Water Sciences, Beijing Normal University, Beijing 100875, China
2
Atmospheric Chemistry and Aerosol Research Division, Chinese Research Academy of Environmental Science, Beijing 100012, China
*
Author to whom correspondence should be addressed.
Int. J. Mol. Sci. 2009, 10(9), 3743-3754; https://doi.org/10.3390/ijms10093743
Received: 7 August 2009 / Revised: 18 August 2009 / Accepted: 19 August 2009 / Published: 27 August 2009
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
The addition reactions of NO3 to limonene have been investigated using ab initio methods. Six different possibilities for NO3 addition to the double bonds, which correspond to the two C–C double bonds (endocyclic or exocyclic) have been considered. The negative activation energies for the addition of NO3 to limonene are calculated and the energies of NO3-limonene radical adducts are found to be 14.55 to 20.17 kcal mol-1 more stable than the separated NO3 and limonene at the CCSD(T)/6-31G(d) + CF level. The results also indicate that the endocyclic addition reaction is more energetically favorable than the exocyclic one. View Full-Text
Keywords: limonene; nitrate radical (NO3); ab initio; volatile organic compounds limonene; nitrate radical (NO3); ab initio; volatile organic compounds
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MDPI and ACS Style

Jiang, L.; Wang, W.; Xu, Y.-S. Theoretical Investigation of the NO3 Radical Addition to Double Bonds of Limonene. Int. J. Mol. Sci. 2009, 10, 3743-3754.

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