An ab initio study of the structures, barriers to internal rotation, vibrational frequencies, and thermodynamic functions of 1,1,2-trifluoroethane and 1,1,2,2-tetrafluoroethane

Y. Chen; S. J. Paddison; E. Tschuikow-Roux

doi:10.1021/j100055a010

An ab initio study of the structures, barriers to internal rotation, vibrational frequencies, and thermodynamic functions of 1,1,2-trifluoroethane and 1,1,2,2-tetrafluoroethane

The Journal of Physical Chemistry ◽

10.1021/j100055a010 ◽

1994 ◽

Vol 98 (4) ◽

pp. 1100-1108 ◽

Cited By ~ 18

Author(s):

Y. Chen ◽

S. J. Paddison ◽

E. Tschuikow-Roux

Keyword(s):

Ab Initio ◽

Internal Rotation ◽

Thermodynamic Functions ◽

Vibrational Frequencies ◽

Ab Initio Study ◽

Barriers To Internal Rotation

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Structures, barriers for internal rotation and inversion, vibrational frequencies, and thermodynamic functions of CH2FCF2, CHF2CF2, and CF3CF2 radicals: An ab initio study

The Journal of Chemical Physics ◽

10.1063/1.460928 ◽

1991 ◽

Vol 95 (4) ◽

pp. 2774-2786 ◽

Cited By ~ 10

Author(s):

Yonghua Chen ◽

Arvi Rauk ◽

E. Tschuikow‐Roux

Keyword(s):

Ab Initio ◽

Internal Rotation ◽

Thermodynamic Functions ◽

Vibrational Frequencies ◽

Ab Initio Study ◽

And Inversion

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ChemInform Abstract: Structures, Barriers for Internal Rotation and Inversion, Vibrational Frequencies, and Thermodynamic Functions of CH2FCHF, CHF2CHF, and CF3CHF Radicals: An ab initio Study.

ChemInform ◽

10.1002/chin.199139053 ◽

2010 ◽

Vol 22 (39) ◽

pp. no-no

Author(s):

Y. CHEN ◽

A. RAUK ◽

E. TSCHUIKOW-ROUX

Keyword(s):

Ab Initio ◽

Internal Rotation ◽

Thermodynamic Functions ◽

Vibrational Frequencies ◽

Ab Initio Study ◽

And Inversion

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Structures, barriers for internal rotation and inversion, vibrational frequencies, and thermodynamic functions of CH2FCHF, CHF2CHF, and CF3CHF radicals: An ab initio study

The Journal of Chemical Physics ◽

10.1063/1.460214 ◽

1991 ◽

Vol 94 (11) ◽

pp. 7299-7310 ◽

Cited By ~ 9

Author(s):

Yonghua Chen ◽

Arvi Rauk ◽

E. Tschuikow‐Roux

Keyword(s):

Ab Initio ◽

Internal Rotation ◽

Thermodynamic Functions ◽

Vibrational Frequencies ◽

Ab Initio Study ◽

And Inversion

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ChemInform Abstract: An ab Initio Study of the Structures, Barriers for Internal Rotation, Vibrational Frequencies, and Thermodynamic Functions of 1,1,2- Trifluoroethane and 1,1,2,2-Tetrafluoroethane.

ChemInform ◽

10.1002/chin.199423038 ◽

2010 ◽

Vol 25 (23) ◽

pp. no-no

Author(s):

Y. CHEN ◽

S. J. PADDISON ◽

E. TSCHUIKOW-ROUX

Keyword(s):

Ab Initio ◽

Internal Rotation ◽

Thermodynamic Functions ◽

Vibrational Frequencies ◽

Ab Initio Study

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Structure, barriers for internal rotation, vibrational frequencies, and thermodynamic functions of the sec-butyl radical: an ab initio study. [Erratum to document cited in CA113(9):77363e]

The Journal of Physical Chemistry ◽

10.1021/j100195a062 ◽

1992 ◽

Vol 96 (16) ◽

pp. 6854-6854 ◽

Cited By ~ 1

Author(s):

Yonghua Chen ◽

Arvi Rauk ◽

E. Tschuikow-Roux

Keyword(s):

Ab Initio ◽

Internal Rotation ◽

Thermodynamic Functions ◽

Vibrational Frequencies ◽

Ab Initio Study ◽

Butyl Radical

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ChemInform Abstract: Structures, Barriers for Internal Rotation, Vibrational Frequencies, and Thermodynamic Functions of CH2FCH2, CHF2CH2, and CF3CH2 Radicals: An ab initio Study.

ChemInform ◽

10.1002/chin.199111044 ◽

2010 ◽

Vol 22 (11) ◽

pp. no-no

Author(s):

Y. CHEN ◽

A. RAUK ◽

E. TSCHUIKOW-ROUX

Keyword(s):

Ab Initio ◽

Internal Rotation ◽

Thermodynamic Functions ◽

Vibrational Frequencies ◽

Ab Initio Study

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ChemInform Abstract: Structure, Barriers for Internal Rotation, Vibrational Frequencies, and Thermodynamic Functions of the sec-Butyl Radical: An ab initio Study.

ChemInform ◽

10.1002/chin.199046057 ◽

1990 ◽

Vol 21 (46) ◽

Author(s):

Y. CHEN ◽

A. RAUK ◽

E. TSCHUIKOW-ROUX

Keyword(s):

Ab Initio ◽

Internal Rotation ◽

Thermodynamic Functions ◽

Vibrational Frequencies ◽

Ab Initio Study ◽

Butyl Radical ◽

Abstract Structure

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Structure, barriers for internal rotation, vibrational frequencies, and thermodynamic functions of the sec-butyl radical: an ab initio study

The Journal of Physical Chemistry ◽

10.1021/j100379a019 ◽

1990 ◽

Vol 94 (16) ◽

pp. 6250-6254 ◽

Cited By ~ 6

Author(s):

Yonghua. Chen ◽

Arvi. Rauk ◽

E. Tschuikow-Roux

Keyword(s):

Ab Initio ◽

Internal Rotation ◽

Thermodynamic Functions ◽

Vibrational Frequencies ◽

Ab Initio Study ◽

Butyl Radical

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Ab initio study on the six lowest energy conformers of iso-octane: conformational stability, barriers to internal rotation, natural bond orbital and first-order hyperpolarizability analyses, UV and NMR predictions, spectral temperature sensitivity, and scaled vibrational assignment

Journal of Molecular Modeling ◽

10.1007/s00894-019-4105-5 ◽

2019 ◽

Vol 25 (8) ◽

Cited By ~ 2

Author(s):

Mouhi Eddine Hachim ◽

Karima Sadik ◽

Said Byadi ◽

Christian Van Alsenoy ◽

Aziz Aboulmouhajir

Keyword(s):

Ab Initio ◽

Internal Rotation ◽

Temperature Sensitivity ◽

Natural Bond Orbital ◽

Conformational Stability ◽

Vibrational Assignment ◽

Ab Initio Study ◽

First Order ◽

Barriers To Internal Rotation

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Ab initio study of internal rotation in 2-pyridincarboxaldehyde

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(90)80054-r ◽

1990 ◽

Vol 210 ◽

pp. 291-298 ◽

Cited By ~ 4

Author(s):

Y.G. Smeyers ◽

A. Hernández-Laguna ◽

M.J. Martín-Delgado ◽

M.J. Macedo ◽

M.I. Suero

Keyword(s):

Ab Initio ◽

Internal Rotation ◽

Ab Initio Study

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