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Theoretical Investigation of the NO3 Radical Addition to Double Bonds of Limonene
College of Water Sciences, Beijing Normal University, Beijing 100875, China
Atmospheric Chemistry and Aerosol Research Division, Chinese Research Academy of Environmental Science, Beijing 100012, China
* Author to whom correspondence should be addressed.
Received: 7 August 2009; in revised form: 18 August 2009 / Accepted: 19 August 2009 / Published: 27 August 2009
Abstract: 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.
Keywords: limonene; nitrate radical (NO3); ab initio; volatile organic compounds
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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.
Jiang L, Wang W, Xu Y-S. Theoretical Investigation of the NO3 Radical Addition to Double Bonds of Limonene. International Journal of Molecular Sciences. 2009; 10(9):3743-3754.
Jiang, Lei; Wang, Wei; Xu, Yi-Sheng. 2009. "Theoretical Investigation of the NO3 Radical Addition to Double Bonds of Limonene." Int. J. Mol. Sci. 10, no. 9: 3743-3754.