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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

The influence of the environment in chemical reactivity: the HCOOH formation from the H2O + CO reaction

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Author(s):
Alves, Esdras [1] ; Franco, Mauricio P. [2] ; Pilling, Sergio [3] ; Machado, Francisco B. C. [4] ; Spada, Rene F. K. [2]
Total Authors: 5
Affiliation:
[1] Univ Fed Sao Paulo, Inst Ciencia & Tecnol, BR-12031280 Sao Jose Dos Campos, SP - Brazil
[2] Inst Tecnol Aeronaut, Dept Fis, BR-12228900 Sao Jose Dos Campos, SP - Brazil
[3] Univ Vale Paraiba, Inst Pesquisa & Desenvolvimento, BR-12244000 Sao Jose Dos Campos, SP - Brazil
[4] Inst Tecnol Aeronaut, Dept Quim, BR-12228900 Sao Jose Dos Campos, SP - Brazil
Total Affiliations: 4
Document type: Journal article
Source: Journal of Molecular Modeling; v. 27, n. 9 SEP 2021.
Web of Science Citations: 0
Abstract

The reaction between carbon monoxide and water was studied occurring in an aerosol medium rich in methanol. This environment is plausible for the primitive and prebiotic Earth atmosphere. The chemical environment is expressed in terms of dielectric constant (epsilon) and the chemical system was modeled employing the polarizable continuum model (PCM). The main results were acquired from calculations employing the M06-2X density functional for the electronic structure calculations and the canonical variational theory with small curvature tunneling for the chemical kinetic calculations. The rise of epsilon affects both the thermochemistry and the kinetics of the reaction, increasing the barrier height and decreasing the rate constant for the reaction occurring at room temperature. For example, the rate constant at 300 K is 5-10x 10(- 53) cm(3) .molecule(- 1) .s(- 1) for low dielectric constant (epsilon < 3) and around 2-4x 10(- 53) cm(3) .molecule(- 1) .s(- 1) for epsilon between 7 and 40. Our results indicate that the epsilon variation allows a fine tuning to the rate of the reaction. (AU)

FAPESP's process: 19/25105-6 - Polycyclic aromatic hydrocarbons (PAH's): doping, vacancy, reactivity, excited states: a multiconfigurational approach
Grantee:Francisco Bolivar Correto Machado
Support Opportunities: Regular Research Grants
FAPESP's process: 19/07671-4 - Theoretical study of molecules in astrophysical environments
Grantee:Rene Felipe Keidel Spada
Support Opportunities: Regular Research Grants