Theoretical Investigation of the NO3 Radical Addition to Double Bonds of Limonene
نویسندگان
چکیده
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.
منابع مشابه
Theoretical study on the reaction mechanism of ozone addition to the double bonds of keto-limonene.
The reaction mechanism of ozone (O3) addition to the double bonds of gas phase keto-limonene was investigated using ab initio methods. Two different possibilities for O3 addition to the double bond were considered and two corresponding van der Waals complexes (Complex 1 and Complex 2) were found for 1-endo and 2-endo. The rate constants were calculated using the transition state theory at the C...
متن کاملVolatile organic compound conversion by ozone, hydroxyl radicals, and nitrate radicals in residential indoor air: Magnitudes and impacts of oxidant sources.
Indoor chemistry may be initiated by reactions of ozone (O3), the hydroxyl radical (OH), or the nitrate radical (NO3) with volatile organic compounds (VOC). The principal indoor source of O3 is air exchange, while OH and NO3 formation are considered as primarily from O3 reactions with alkenes and nitrogen dioxide (NO2), respectively. Herein, we used time-averaged models for residences to predic...
متن کاملTheoretical Investigation of Interaction between 5-Fluorouracil Anticancer Drug with Various Nitrosamine Compounds
We present detailed theoretical studies of the H-bonded complexes formed from interaction between 5-fluorouracil and various six-membered cyclic nitrosamine compounds. In this study, an investigation on intermolecular interactions in X-NU (X = CH2, SiH2,BH, AlH, NH, PH, O and S) complexes is carried out using density functional theory. The calculations are conducted on B3L...
متن کاملInfluence of hydrogel polymer and NO3-: NH4+ ratios on dill (Anethum graveolens L.) seed essential oil composition and yield
To evaluate the effects of hydrogel polymer levels (0, 10, 20, 30 g m-2) and NO3:NH4 ratios (0: 100, 25: 75, 50: 50, 75: 25, and 100: 0) on dill seed yield and its essential oil constituents, an experiment was conducted in October 2012 in the experimental field of Islamic Azad University, Jiroft, Iran. Results showed that using 30 g m-2 hydrogel polymer with 75NO3-: 25 NH4+ ratio produced ...
متن کاملA Theoretical Charge Density Investigation on Histidine-Histidine Dipeptide in Gas Phase
In the present work, an extensive theoretical calculation study on Histidine-Histidine dipeptide in gas phase is done by using DFT method with Gaussian 98 program. Through investigations on the molecular geometries of this molecule it is found that there is six rings in the molecules not two rings. The presence of four intramolecular hydrogen bonds is responsible for the formation of additional...
متن کامل