AM1 study of the reaction between NCO and NO2 yielding N2O and CO2

Gousheng Liu; Xingfu Song; Jianguo Yu; Xuhong Qian

doi:10.1016/S0166-1280(01)00686-8

AM1 study of the reaction between NCO and NO₂ yielding N₂O and CO₂

Gousheng Liu, Xingfu Song, Jianguo Yu, Xuhong Qian

East China University of Science and Technology

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

5 Scopus citations

Abstract

AM1 molecular orbital method using the unrestricted Hartree-Fock (UHF) calculation has been applied to investigate the mechanism of NCO reaction with NO₂. The geometries of the reactant, transition states, intermediates and product have been optimized and verified by frequency analysis. Zero-point energies are also corrected. The results show that this is a multi-step mechanism. Along the reaction process, there are three intermediates and four transition states. The step from IM1 to IM2 is the rate-controlling step, whose energy barrier is 193.24 kJ mol^-1. The whole reaction is exothermic, with energy difference -285.22 kJ mol^-1.

Original language	English
Pages (from-to)	93-98
Number of pages	6
Journal	Journal of Molecular Structure: THEOCHEM
Volume	578
Issue number	1-3
DOIs	https://doi.org/10.1016/S0166-1280(01)00686-8
State	Published - 14 Feb 2002
Externally published	Yes

Keywords

AM1 method
NO
Reaction mechanism
Semi-empirical calculation

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10.1016/S0166-1280(01)00686-8

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title = "AM1 study of the reaction between NCO and NO2 yielding N2O and CO2",

abstract = "AM1 molecular orbital method using the unrestricted Hartree-Fock (UHF) calculation has been applied to investigate the mechanism of NCO reaction with NO2. The geometries of the reactant, transition states, intermediates and product have been optimized and verified by frequency analysis. Zero-point energies are also corrected. The results show that this is a multi-step mechanism. Along the reaction process, there are three intermediates and four transition states. The step from IM1 to IM2 is the rate-controlling step, whose energy barrier is 193.24 kJ mol-1. The whole reaction is exothermic, with energy difference -285.22 kJ mol-1.",

keywords = "AM1 method, NO, Reaction mechanism, Semi-empirical calculation",

author = "Gousheng Liu and Xingfu Song and Jianguo Yu and Xuhong Qian",

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doi = "10.1016/S0166-1280(01)00686-8",

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T1 - AM1 study of the reaction between NCO and NO2 yielding N2O and CO2

AU - Liu, Gousheng

AU - Song, Xingfu

AU - Yu, Jianguo

AU - Qian, Xuhong

PY - 2002/2/14

Y1 - 2002/2/14

N2 - AM1 molecular orbital method using the unrestricted Hartree-Fock (UHF) calculation has been applied to investigate the mechanism of NCO reaction with NO2. The geometries of the reactant, transition states, intermediates and product have been optimized and verified by frequency analysis. Zero-point energies are also corrected. The results show that this is a multi-step mechanism. Along the reaction process, there are three intermediates and four transition states. The step from IM1 to IM2 is the rate-controlling step, whose energy barrier is 193.24 kJ mol-1. The whole reaction is exothermic, with energy difference -285.22 kJ mol-1.

AB - AM1 molecular orbital method using the unrestricted Hartree-Fock (UHF) calculation has been applied to investigate the mechanism of NCO reaction with NO2. The geometries of the reactant, transition states, intermediates and product have been optimized and verified by frequency analysis. Zero-point energies are also corrected. The results show that this is a multi-step mechanism. Along the reaction process, there are three intermediates and four transition states. The step from IM1 to IM2 is the rate-controlling step, whose energy barrier is 193.24 kJ mol-1. The whole reaction is exothermic, with energy difference -285.22 kJ mol-1.

KW - AM1 method

KW - NO

KW - Reaction mechanism

KW - Semi-empirical calculation

UR - https://www.scopus.com/pages/publications/0037074760

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M3 - 文章

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SN - 0166-1280

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SP - 93

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JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -

AM1 study of the reaction between NCO and NO₂ yielding N₂O and CO₂

Abstract

Keywords

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