期刊
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
卷 10, 期 9, 页码 3743-3754出版社
MDPI
DOI: 10.3390/ijms10093743
关键词
limonene; nitrate radical (NO3); ab initio; volatile organic compounds
资金
- National Natural Science Foundation of China [40705043]
- Social Public Welfare Projects [200809152]
- Science Foundation of Chinese Research Academy of Environmental Science [2007KYYW36]
- CRAES Supercomputing Facilities [SGI 4700]
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.
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