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Mechanistic and kinetic study on the reaction of atomic O(3P) with CH3CCCl
Abstract The potential energy surface for the reaction of atomic O( 3 P) with CH 3 C CCl has been studied using the CCSD(T)//M06-2X method. Two kinds of reaction mechanisms were revealed. TheExpand
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Theoretical study on the gas-phase reaction of acetaldehyde with methoxy radical
The reaction of acetaldehyde with methoxy radical has been investigated theoretically by means of quantum chemistry methods at the BMC-QCISD//B3LYP/6-311+G(d,p) level. The title reaction includedExpand
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Computational study on the mechanisms and kinetics of the CH2=CHCH2I with OH reaction
The potential energy surface for the reaction of OH with CH2═CHCH2I has been studied at the CCSD(T)//M06-2X/6-311++G(d,p) level of theory. Three different reaction entrances were revealed, namely,Expand
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Computational study on the mechanisms and kinetics of the CH2 = CHCH2F with O(3P) reaction.
The potential energy surface for the reaction of O(3P) with CH2 = CHCH2F has been studied at the CCSD(T)//M06-2X level of theory. Three different reaction entrances were revealed, namely, terminal-CExpand
Mechanistic and kinetic study on the reaction of methylperoxyl radical with atomic hydrogen
Abstract Singlet and triplet potential energy surfaces for the CH3O2 with H reaction have been investigated computationally to propose the reaction mechanisms and possible products. On the singletExpand
Synthesis, structure, vibrational spectral, nonlinear optical and electron-behavioral studies of N-(5-chloro-2-hydroxyphenyl)-(3-hydroxyphenyl)-methalimine
In recent years, the imine-bridged organics has been one of the hot spots in the field of photo-responsive materials. Herein, N-(5-chloro-2-hydroxyphenyl)-(3-hydroxyphenyl)-methalimine (CHPHPMI) wasExpand
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Computational study on the mechanisms and reaction pathways of the brominated alkyl radical (CHBr2/CBr3) with NO2 reactions
Abstract Mechanisms and reaction channels of the CHBr 2 and CBr 3 with NO 2 reactions have been studied by quantum chemistry methods. The calculated results indicating that the title reactions canExpand
Mechanistic and kinetic study on the reaction of methylperoxy radical with atomic iodine.
Singlet and triplet potential energy surfaces for the CH3O2 with I reaction have been investigated computationally to propose the reaction mechanisms and possible products. Multichannel RRKM theoryExpand
Mechanistic and kinetic study on the reaction of Pyrrole (C4H5N) with O(3P)
Abstract The mechanism and kinetic for the reaction of Pyrrole + O(3P) has been investigated using CCSD(T)//M06-2X method with multichannel RRKM-TST calculation. On the triplet surface, four productExpand
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