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Computational Quantum Chemistry: A Reliable Tool in the Understanding of Gas-Phase Reactions

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Annia Galano and J. Raúl Alvarez-Idaboy

Instituto Mexicano del Petróleo, 007730, México D.F., México

Annik Vivier-Bunge

Universidad Autónoma Metropolitana, Iztapalapa 09340, México D.F., México

J. Chem. Educ., 2006, 83 (3), p 481

DOI: 10.1021/ed083p481

Publication Date (Web): March 1, 2006

Section:

History, Education, and Documentation

Abstract

The goal of this work is to show that computational quantum chemistry is a powerful tool for understanding real-world chemical problems. Several examples of gas-phase reaction kinetics are described. It is shown that computational quantum chemistry can provide gas-phase rate constants within experimental accuracy. The usefulness of theoretical considerations in explaining experimentally observed trends of chemical reactions is pointed out. The predictive character of this field of chemistry is illustrated.

Keywords (Audience):

Graduate Education / Research

Keywords (Domain):

Physical Chemistry

Keywords (Feature):

Research: Science and Education

Keywords (Pedagogy):

Computer-Based Learning

Keywords (Subject):

Applications of Chemistry

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This article has been cited by 1 ACS Journal articles (1 most recent appear below).

Theoretical Determination of the Rate Constant for OH Hydrogen Abstraction from Toluene
Víctor H. Uc, J. Raúl Alvarez-Idaboy, Annia Galano, Isidoro García-Cruz, and Annik Vivier-Bunge
The Journal of Physical Chemistry A2006 110 (33), 10155-10162
- Theoretical Determination of the Rate Constant for OH Hydrogen Abstraction from Toluene
  Víctor H. Uc, J. Raúl Alvarez-Idaboy, Annia Galano, Isidoro García-Cruz, and Annik Vivier-Bunge
  The Journal of Physical Chemistry A2006 110 (33), 10155-10162
  The OH abstraction of a hydrogen atom from both the side chain and the ring of toluene has been studied in the range 2751000 K using quantum chemistry methods. It is found that the best method of calculation is to perform geometry optimization and ...
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