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

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

6 Citations (Scopus)

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.

Original language	English
Pages (from-to)	1555-1564
Number of pages	10
Journal	International Journal of Quantum Chemistry
Volume	108
Issue number	9
DOIs	https://doi.org/10.1002/qua.21655
Publication status	Published - 5 Aug 2008

Keywords

Carbohydrazide (CHZ)
Dimethyl carbonate (DMC)
Hydrazine (HZ)
Mechanism and kinetic
Rate constants

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10.1002/qua.21655

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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",

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TY - JOUR

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

UR - https://www.scopus.com/pages/publications/43949107935

U2 - 10.1002/qua.21655

DO - 10.1002/qua.21655

M3 - Article

AN - SCOPUS:43949107935

SN - 0020-7608

VL - 108

SP - 1555

EP - 1564

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 9

ER -

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

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Keywords

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