| Title: | Theoretical investigation of the NO(3)radical addition to double bonds of limonene |
| Address: | "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" |
| ISSN/ISBN: | 1422-0067 (Electronic) 1422-0067 (Linking) |
| Abstract: | "The addition reactions of NO(3) to limonene have been investigated using ab initio methods. Six different possibilities for NO(3) 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 NO(3) to limonene are calculated and the energies of NO(3)-limonene radical adducts are found to be 14.55 to 20.17 kcal mol-1 more stable than the separated NO(3) 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: | "Computer Simulation Cyclohexenes/*chemistry Free Radicals/*chemistry Limonene Models, Chemical Nitric Acid/*chemistry Quantum Theory Terpenes/*chemistry Thermodynamics Volatile Organic Compounds/chemistry ab initio nitrate radical (NO3) volatile organic c;" |
| Notes: | "MedlineJiang, Lei Wang, Wei Xu, Yi-Sheng eng Research Support, Non-U.S. Gov't Switzerland 2009/10/30 Int J Mol Sci. 2009 Aug 27; 10(9):3743-3754. doi: 10.3390/ijms10093743" |
