Theoretical study of the mechanism and rate constant of the dimerization of isocyanic acid

Wen Lin Feng; Yan Wang; Shao Wen Zhang

doi:10.1016/0166-1280(95)90105-1

Theoretical study of the mechanism and rate constant of the dimerization of isocyanic acid

Wen Lin Feng^*
, Yan Wang
, Shao Wen Zhang

^*Corresponding author for this work

Beijing Normal University

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

13 Citations (Scopus)

Abstract

The mechanism and rate constants of the dimerization of HNCO were investigated using the ab initio method and the statistical method. It was found that there are possibly two reaction channels: {A figure is presented}{A figure is presented} The 6-31G(*)//MP2 calculated barriers show that reaction (2) is more favorable than reaction (1). The calculated rate constants indicate that reaction (2) is faster than reaction (1) by about two orders of magnitude over the temperature range 800K-1700K. The rate constant for reaction (1) is in good agreement with the experimental results.

Original language	English
Pages (from-to)	147-151
Number of pages	5
Journal	Journal of Molecular Structure: THEOCHEM
Volume	342
Issue number	C
DOIs	https://doi.org/10.1016/0166-1280(95)90105-1
Publication status	Published - 20 Oct 1995
Externally published	Yes

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10.1016/0166-1280(95)90105-1

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title = "Theoretical study of the mechanism and rate constant of the dimerization of isocyanic acid",

abstract = "The mechanism and rate constants of the dimerization of HNCO were investigated using the ab initio method and the statistical method. It was found that there are possibly two reaction channels: \{A figure is presented\}\{A figure is presented\} The 6-31G(*)//MP2 calculated barriers show that reaction (2) is more favorable than reaction (1). The calculated rate constants indicate that reaction (2) is faster than reaction (1) by about two orders of magnitude over the temperature range 800K-1700K. The rate constant for reaction (1) is in good agreement with the experimental results.",

author = "Feng, \{Wen Lin\} and Yan Wang and Zhang, \{Shao Wen\}",

year = "1995",

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T1 - Theoretical study of the mechanism and rate constant of the dimerization of isocyanic acid

AU - Feng, Wen Lin

AU - Wang, Yan

AU - Zhang, Shao Wen

PY - 1995/10/20

Y1 - 1995/10/20

N2 - The mechanism and rate constants of the dimerization of HNCO were investigated using the ab initio method and the statistical method. It was found that there are possibly two reaction channels: {A figure is presented}{A figure is presented} The 6-31G(*)//MP2 calculated barriers show that reaction (2) is more favorable than reaction (1). The calculated rate constants indicate that reaction (2) is faster than reaction (1) by about two orders of magnitude over the temperature range 800K-1700K. The rate constant for reaction (1) is in good agreement with the experimental results.

AB - The mechanism and rate constants of the dimerization of HNCO were investigated using the ab initio method and the statistical method. It was found that there are possibly two reaction channels: {A figure is presented}{A figure is presented} The 6-31G(*)//MP2 calculated barriers show that reaction (2) is more favorable than reaction (1). The calculated rate constants indicate that reaction (2) is faster than reaction (1) by about two orders of magnitude over the temperature range 800K-1700K. The rate constant for reaction (1) is in good agreement with the experimental results.

UR - https://www.scopus.com/pages/publications/2342525553

U2 - 10.1016/0166-1280(95)90105-1

DO - 10.1016/0166-1280(95)90105-1

M3 - Article

AN - SCOPUS:2342525553

SN - 0166-1280

VL - 342

SP - 147

EP - 151

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - C

ER -

Theoretical study of the mechanism and rate constant of the dimerization of isocyanic acid

Abstract

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