Rotational barrier for 1,1-difluoroethane, 1,1,1,2-tetrafluoroethane, pentafluoroethane, and hexafluoroethane: A density functional and ab initio molecular orbital study

Rubén D. Parra, X. C. Zeng

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

The structures and vibrational frequencies for eclipsed and staggered conformers of CF2HCH3, CF3CFH2, C2F5H, and C2F6 have been calculated by using B3LYP and MP2 ab initio methods. A reassignment of the experimental IR spectra of CF3CFH2 and C2F6 is suggested. Relative electronic energies are determined with a number of basis sets. Electron correlation is included by means of Møller-Plesset perturbation methods up to the fourth order. Scaled vibrational frequencies are used to account for zero-point energy and thermal contributions to electronic energies. Temperature dependence of the rotational barriers is studied at 20 K intervals from 0 to 300 K.

Original languageEnglish (US)
Pages (from-to)654-658
Number of pages5
JournalJournal of Physical Chemistry A
Volume102
Issue number3
DOIs
StatePublished - Jan 15 1998

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norflurane
Vibrational spectra
Molecular orbitals
molecular orbitals
Electron correlations
zero point energy
electronics
intervals
perturbation
temperature dependence
energy
electrons
Temperature
pentafluoroethane
1,1-difluoroethane
perfluoroethane

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

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abstract = "The structures and vibrational frequencies for eclipsed and staggered conformers of CF2HCH3, CF3CFH2, C2F5H, and C2F6 have been calculated by using B3LYP and MP2 ab initio methods. A reassignment of the experimental IR spectra of CF3CFH2 and C2F6 is suggested. Relative electronic energies are determined with a number of basis sets. Electron correlation is included by means of M{\o}ller-Plesset perturbation methods up to the fourth order. Scaled vibrational frequencies are used to account for zero-point energy and thermal contributions to electronic energies. Temperature dependence of the rotational barriers is studied at 20 K intervals from 0 to 300 K.",
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T1 - Rotational barrier for 1,1-difluoroethane, 1,1,1,2-tetrafluoroethane, pentafluoroethane, and hexafluoroethane

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AU - Zeng, X. C.

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AB - The structures and vibrational frequencies for eclipsed and staggered conformers of CF2HCH3, CF3CFH2, C2F5H, and C2F6 have been calculated by using B3LYP and MP2 ab initio methods. A reassignment of the experimental IR spectra of CF3CFH2 and C2F6 is suggested. Relative electronic energies are determined with a number of basis sets. Electron correlation is included by means of Møller-Plesset perturbation methods up to the fourth order. Scaled vibrational frequencies are used to account for zero-point energy and thermal contributions to electronic energies. Temperature dependence of the rotational barriers is studied at 20 K intervals from 0 to 300 K.

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