Theoretical investigation of the NO₃radical addition to double bonds of limonene.
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.
Jiang
Lei
L
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.
Wang
Wei
W
Atmospheric Chemistry and Aerosol Research Division, Chinese Research Academy of Environmental Science, Beijing 100012, China.
Xu
Yi-Sheng
YS
Atmospheric Chemistry and Aerosol Research Division, Chinese Research Academy of Environmental Science, Beijing 100012, China.
D003198:Computer Simulation; D053138:Cyclohexenes / Q000737:chemistry*; D005609:Free Radicals / Q000737:chemistry*; D000077222:Limonene; D008956:Models, Chemical; D017942:Nitric Acid / Q000737:chemistry*; D011789:Quantum Theory; D013729:Terpenes / Q000737:chemistry*; D013816:Thermodynamics; D055549:Volatile Organic Compounds / Q000737:chemistry
D053138:Cyclohexenes; D005609:Free Radicals; D013729:Terpenes; D055549:Volatile Organic Compounds; D017942:Nitric Acid; D000077222:Limonene