Theoretical studies on the reaction mechanism of CH<sub>2</sub>CH radical with HNCO

Li, Laicai; Zheng, Yan; Dong, Zhengchao; Tian, Anmin; Xu, Minghou

doi:10.1002/qua.20917

Cited by 5 publications

(3 citation statements)

References 27 publications

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“…The geometries of reactants (R), transition states (TS), intermediates (IM), and products (P) are optimized, employing the B3LYP method with the 6‐311++G( d,p ) basis set. The B3LYP method was proved to be an economic and accurate computational model for predicting electronic structure; it has been employed widely 15,16. Compared with other levels of theory, the B3LPY method was found to be sufficiently accurate for predicting reliable geometries of the stationary points; at the same time, it is not expensive computationally for scanning the PES.…”

Section: Methodsmentioning

confidence: 99%

DFT studies on the multi‐channel reaction of CH₃S+NO₂

Tang

Sun

Pan

et al. 2006

Int J of Quantum Chemistry

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ABSTRACT:The mechanisms for the reaction of CH 3 S with NO 2 are investigated at the QCISD(T)/6-311ϩϩG(d,p)//B3LYP/6-311ϩϩG(d,p) on both single and triple potential energy surfaces (PESs). The geometries, vibrational frequencies, and zero-point energy (ZPE) correction of all stationary points involved in the title reaction are calculated at the B3LYP/6-311ϩϩG(d,p) level. More accurate energies are obtained at the QCISD(T)/6-311ϩϩG(d,p). The results show that 5 intermediates and 14 transition states are found. The reaction is more predominant on the single PES, while it is negligible on the triple PES. Without any barrier height for the whole process, the main channel of the reaction is to form CH 3 SONO and then dissociate to CH 3 SOϩNO.

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Section: Methodsmentioning

confidence: 99%

DFT studies on the multi‐channel reaction of CH₃S+NO₂

Tang

Sun

Pan

et al. 2006

Int J of Quantum Chemistry

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“…Certainly, HNCO can react with radicals and atoms in the atmosphere, such as H, 9 O 3 , 10 and CH 2 CH. 11 However, its reaction with HO 2 has never been reported. The HO 2 radical is an important species in atmospheric chemistry.…”

Section: Introductionmentioning

confidence: 99%

Theoretical studies of reaction mechanisms for potential reactions of HNCO with HO₂ radicals

Huang

Chen

et al. 2020

Journal of Chemical Research

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The reaction mechanism of HNCO with HO2 radicals is investigated by means of the B3PW91/6-311+G(d,p) method to determine a more reasonable pathway. Four possible entrance patterns are designed; however, only three situations are finally confirmed. When HNCO and HO2 are close to each other, they first form an intermediate a2. Then, the terminal O atom in HO2 connects with the C atom of HNCO along with the H atom transferring from HO2 to the O atom of HNCO. After that the C–O bond ruptures again to form i. Finally, product P6(NCO + HOOH) is generated from i via H atom transfer. P6 is the most accessible product with the simplest steps and lowest barrier height. In addition, the energy of several of the routes is refined at the CCSD(T)/6-311+G(d,p) level based on the optimized geometries. Although there are some differences, the most favorable product is still P6. It is expected that this study would be helpful in further studies on HNCO and in understanding its reactions.

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“…[10][11][12][13][14][17][18][19][20][21][22][23][24][25][26][27][28][29] Liu et al 30 have report the reaction between HNCO and CX (X=F, Cl, Br) free radicals. The renewed public interest of the CF 2 radical as the intermediate of many fluorocarbon combination reactions is continuing.…”

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confidence: 99%

Theoretical Study of the Reaction Mechanism for SiF₂Radical with HNCO

Hou¹,

Wu²,

Kong³

et al. 2013

Bulletin of the Korean Chemical Society

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The reaction mechanism of SiF2 radical with HNCO has been investigated by the B3LYP method of density functional theory(DFT), while the geometries and harmonic vibration frequencies of reactants, intermediates, transition states and products have been calculated at the B3LYP/6-311++G** level. To obtain more precise energy result, stationary point energies were calculated at the CCSD(T)/6-311++G**//B3LYP/6-311++G** level. SiF2+HNCO→IM3→TS5→IM4→TS6→OSiF2CNH(P3) was the main channel with low potential energy, OSiF2CNH was the main product. The analyses for the combining interaction between SiF2 radical and HNCO with the atom-in-molecules theory (AIM) have been performed.

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Theoretical studies on the reaction mechanism of CH₂CH radical with HNCO

Cited by 5 publications

References 27 publications

DFT studies on the multi‐channel reaction of CH₃S+NO₂

DFT studies on the multi‐channel reaction of CH₃S+NO₂

Theoretical studies of reaction mechanisms for potential reactions of HNCO with HO₂ radicals

Theoretical Study of the Reaction Mechanism for SiF₂Radical with HNCO

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Theoretical studies on the reaction mechanism of CH2CH radical with HNCO

Cited by 5 publications

References 27 publications

DFT studies on the multi‐channel reaction of CH3S+NO2

DFT studies on the multi‐channel reaction of CH3S+NO2

Theoretical studies of reaction mechanisms for potential reactions of HNCO with HO2 radicals

Theoretical Study of the Reaction Mechanism for SiF2Radical with HNCO

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Theoretical studies on the reaction mechanism of CH₂CH radical with HNCO

DFT studies on the multi‐channel reaction of CH₃S+NO₂

DFT studies on the multi‐channel reaction of CH₃S+NO₂

Theoretical studies of reaction mechanisms for potential reactions of HNCO with HO₂ radicals

Theoretical Study of the Reaction Mechanism for SiF₂Radical with HNCO