Mechanisms and kinetics for preparing carbohydrazide by reacting dimethyl carbonate with hydrazine: A theoretical study

Jianguo Zhang; Lina Feng; Shaowen Zhang; Hong Zheng; Tonglai Zhang; Li Yang; Huihui Zheng

doi:10.1002/qua.21655

Mechanisms and kinetics for preparing carbohydrazide by reacting dimethyl carbonate with hydrazine: A theoretical study

Jianguo Zhang^*, Lina Feng, Shaowen Zhang, Hong Zheng, Tonglai Zhang, Li Yang, Huihui Zheng

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摘要

The mechanism and kinetic modeling for preparing carbohydrazide from dimethyl carbonate and hydrazine has been declared. The geometries of all the stationary points (reactants, intermediates, transition states, and products) are optimized by using the B3LYP method with the cc-pVDZ basis set, and the harmonic vibrational frequencies as well as infrared intensities are predicted with the same method. The minimum-energy paths are obtained by using the intrinsic reaction coordinate (IRC) theory at the B3LYP/cc-pVDZ level of theory with the step length 0.02 (amu)^1/2-bohr. The rate constants are evaluated by using the TST, TST/Eckart, and RRKM (T)/Eckart methods.

源语言	英语
页（从-至）	1555-1564
页数	10
期刊	International Journal of Quantum Chemistry
卷	108
期	9
DOI	https://doi.org/10.1002/qua.21655
出版状态	已出版 - 5 8月 2008

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title = "Mechanisms and kinetics for preparing carbohydrazide by reacting dimethyl carbonate with hydrazine: A theoretical study",

abstract = "The mechanism and kinetic modeling for preparing carbohydrazide from dimethyl carbonate and hydrazine has been declared. The geometries of all the stationary points (reactants, intermediates, transition states, and products) are optimized by using the B3LYP method with the cc-pVDZ basis set, and the harmonic vibrational frequencies as well as infrared intensities are predicted with the same method. The minimum-energy paths are obtained by using the intrinsic reaction coordinate (IRC) theory at the B3LYP/cc-pVDZ level of theory with the step length 0.02 (amu)1/2-bohr. The rate constants are evaluated by using the TST, TST/Eckart, and RRKM (T)/Eckart methods.",

keywords = "Carbohydrazide (CHZ), Dimethyl carbonate (DMC), Hydrazine (HZ), Mechanism and kinetic, Rate constants",

author = "Jianguo Zhang and Lina Feng and Shaowen Zhang and Hong Zheng and Tonglai Zhang and Li Yang and Huihui Zheng",

year = "2008",

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T1 - Mechanisms and kinetics for preparing carbohydrazide by reacting dimethyl carbonate with hydrazine

T2 - A theoretical study

AU - Zhang, Jianguo

AU - Feng, Lina

AU - Zhang, Shaowen

AU - Zheng, Hong

AU - Zhang, Tonglai

AU - Yang, Li

AU - Zheng, Huihui

PY - 2008/8/5

Y1 - 2008/8/5

N2 - The mechanism and kinetic modeling for preparing carbohydrazide from dimethyl carbonate and hydrazine has been declared. The geometries of all the stationary points (reactants, intermediates, transition states, and products) are optimized by using the B3LYP method with the cc-pVDZ basis set, and the harmonic vibrational frequencies as well as infrared intensities are predicted with the same method. The minimum-energy paths are obtained by using the intrinsic reaction coordinate (IRC) theory at the B3LYP/cc-pVDZ level of theory with the step length 0.02 (amu)1/2-bohr. The rate constants are evaluated by using the TST, TST/Eckart, and RRKM (T)/Eckart methods.

AB - The mechanism and kinetic modeling for preparing carbohydrazide from dimethyl carbonate and hydrazine has been declared. The geometries of all the stationary points (reactants, intermediates, transition states, and products) are optimized by using the B3LYP method with the cc-pVDZ basis set, and the harmonic vibrational frequencies as well as infrared intensities are predicted with the same method. The minimum-energy paths are obtained by using the intrinsic reaction coordinate (IRC) theory at the B3LYP/cc-pVDZ level of theory with the step length 0.02 (amu)1/2-bohr. The rate constants are evaluated by using the TST, TST/Eckart, and RRKM (T)/Eckart methods.

KW - Carbohydrazide (CHZ)

KW - Dimethyl carbonate (DMC)

KW - Hydrazine (HZ)

KW - Mechanism and kinetic

KW - Rate constants

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JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

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ER -

Mechanisms and kinetics for preparing carbohydrazide by reacting dimethyl carbonate with hydrazine: A theoretical study

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