Hydrogen atom migration in the oxidation of aldehydes: O( 3P)+H2CO

Michel Dupuis; William A. Lester

doi:10.1063/1.447248

Hydrogen atom migration in the oxidation of aldehydes: O( ³P)+H₂CO

Michel Dupuis
, William A. Lester

Department of Chemical and Biological Engineering

University of California at Berkeley

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

15 Scopus citations

Abstract

We report an ab initio study of hydrogen atom migration in methylenebis(oxy)H₂CO₂(³P₂) to form triplet formic acid HCOOH (³A₁). From HF, MCHF, and CI calculated energy barriers, we estimate the activation energy to be no less than 30 kcal/mol. We conclude that the hydrogen migration channel is not accessible in recent room temperature experiments on the O(³P)+H₂CO reaction.

Original language	English
Pages (from-to)	4193-4195
Number of pages	3
Journal	Journal of Chemical Physics
Volume	80
Issue number	9
DOIs	https://doi.org/10.1063/1.447248
State	Published - 1984

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@article{5b0312e26be3497caf790bdc9f5b47f7,

title = "Hydrogen atom migration in the oxidation of aldehydes: O( 3P)+H2CO",

abstract = "We report an ab initio study of hydrogen atom migration in methylenebis(oxy)H2CO2(3P2) to form triplet formic acid HCOOH (3A1). From HF, MCHF, and CI calculated energy barriers, we estimate the activation energy to be no less than 30 kcal/mol. We conclude that the hydrogen migration channel is not accessible in recent room temperature experiments on the O(3P)+H2CO reaction.",

author = "Michel Dupuis and Lester, \{William A.\}",

year = "1984",

doi = "10.1063/1.447248",

language = "English",

volume = "80",

pages = "4193--4195",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

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T1 - Hydrogen atom migration in the oxidation of aldehydes

T2 - O( 3P)+H2CO

AU - Dupuis, Michel

AU - Lester, William A.

PY - 1984

Y1 - 1984

N2 - We report an ab initio study of hydrogen atom migration in methylenebis(oxy)H2CO2(3P2) to form triplet formic acid HCOOH (3A1). From HF, MCHF, and CI calculated energy barriers, we estimate the activation energy to be no less than 30 kcal/mol. We conclude that the hydrogen migration channel is not accessible in recent room temperature experiments on the O(3P)+H2CO reaction.

AB - We report an ab initio study of hydrogen atom migration in methylenebis(oxy)H2CO2(3P2) to form triplet formic acid HCOOH (3A1). From HF, MCHF, and CI calculated energy barriers, we estimate the activation energy to be no less than 30 kcal/mol. We conclude that the hydrogen migration channel is not accessible in recent room temperature experiments on the O(3P)+H2CO reaction.

UR - https://www.scopus.com/pages/publications/36549104955

U2 - 10.1063/1.447248

DO - 10.1063/1.447248

M3 - Article

AN - SCOPUS:36549104955

SN - 0021-9606

VL - 80

SP - 4193

EP - 4195

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 9

ER -

Hydrogen atom migration in the oxidation of aldehydes: O( ³P)+H₂CO

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