Int. J. Mol. Sci. 2009, 10(9), 3743-3754; doi:10.3390/ijms10093743
Article

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

1,2email, 2,* email and 2email
Received: 7 August 2009; in revised form: 18 August 2009 / Accepted: 19 August 2009 / Published: 27 August 2009
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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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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.

AMA Style

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.

Chicago/Turabian Style

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.

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