Conformational analysis of the 1- and 2-propyl peroxy radicals

G. Tarczay, Sergey J. Zalyubovsky, Terry A. Miller

Research output: Contribution to journalArticle

25 Citations (Scopus)

Abstract

Conformers of 1-propyl and 2-propyl peroxy radicals in both their X̃ and à electronic states were investigated by quantum chemical calculations including density functional theory, coupled cluster, second-order Møller-Plesset perturbation theory, equation of motion coupled cluster, and G2 methods. The calculations yielded geometries, relative energies, harmonic vibrational frequencies in both states, Ã-X̃ excitation energies of the different conformers, and relevant barrier heights between the conformers in their ground state. The computational results were combined with recent experimental observations to analyze and assign the origin transition and the O-O stretching vibration of Ã-X̃ spectra of particular conformers of the propyl peroxy radicals.

Original languageEnglish
Pages (from-to)81-89
Number of pages9
JournalChemical Physics Letters
Volume406
Issue number1-3
DOIs
Publication statusPublished - Apr 23 2005

Fingerprint

Excitation energy
Electronic states
Vibrational spectra
Ground state
Stretching
Equations of motion
Density functional theory
Geometry
equations of motion
perturbation theory
density functional theory
harmonics
vibration
ground state
energy
geometry
electronics
excitation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces
  • Condensed Matter Physics

Cite this

Conformational analysis of the 1- and 2-propyl peroxy radicals. / Tarczay, G.; Zalyubovsky, Sergey J.; Miller, Terry A.

In: Chemical Physics Letters, Vol. 406, No. 1-3, 23.04.2005, p. 81-89.

Research output: Contribution to journalArticle

Tarczay, G. ; Zalyubovsky, Sergey J. ; Miller, Terry A. / Conformational analysis of the 1- and 2-propyl peroxy radicals. In: Chemical Physics Letters. 2005 ; Vol. 406, No. 1-3. pp. 81-89.
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