Ab Initio Investigation of the Conformational Energies, Rotational Barriers, Molecular Structures, Vibrational Frequencies, and Dipole Moments of Aldehydes and Ketones

R. J. Berry; R. J. Waltman; J. Pacansky; A. T. Hagler

doi:10.1021/j100026a013

Ab Initio Investigation of the Conformational Energies, Rotational Barriers, Molecular Structures, Vibrational Frequencies, and Dipole Moments of Aldehydes and Ketones

The Journal of Physical Chemistry ◽

10.1021/j100026a013 ◽

1995 ◽

Vol 99 (26) ◽

pp. 10511-10520 ◽

Cited By ~ 15

Author(s):

R. J. Berry ◽

R. J. Waltman ◽

J. Pacansky ◽

A. T. Hagler

Keyword(s):

Ab Initio ◽

Dipole Moments ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Rotational Barriers ◽

Aldehydes And Ketones ◽

Conformational Energies

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ChemInform Abstract: Ab initio Investigation of the Conformational Energies, Rotational Barriers, Molecular Structures, Vibrational Frequencies, and Dipole Moments of Aldehydes and Ketones

ChemInform ◽

10.1002/chin.199543034 ◽

2010 ◽

Vol 26 (43) ◽

pp. no-no

Author(s):

R. J. BERRY ◽

R. J. WALTMAN ◽

J. PACANSKY ◽

A. T. HAGLER

Keyword(s):

Ab Initio ◽

Dipole Moments ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Rotational Barriers ◽

Aldehydes And Ketones ◽

Conformational Energies

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Ab initio Hartree–Fock and density functional theory study on molecular structures, energies, and vibrational frequencies of conformations of 2-hydroxy-3-nitropyridine and 3-hydroxy-2-nitropyridine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.07.047 ◽

2008 ◽

Vol 70 (3) ◽

pp. 524-531 ◽

Cited By ~ 19

Author(s):

Fatih Ucun ◽

Vesile Güçlü ◽

Adnan Sağlam

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hartree Fock

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The ab initio calculated molecular structures, force fields and vibrational frequencies of some organic azides

Journal of Molecular Structure ◽

10.1016/0022-2860(86)85115-8 ◽

1986 ◽

Vol 142 ◽

pp. 285-290 ◽

Cited By ~ 9

Author(s):

C.E. Sjørgen ◽

C.J. Nielsen

Keyword(s):

Ab Initio ◽

Force Fields ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Organic Azides

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Molecular structures and vibrational frequencies of 2-, 3- and 4-pyridine carboxaldehydes by ab initio Hartree–Fock and density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.08.005 ◽

2007 ◽

Vol 67 (2) ◽

pp. 465-471 ◽

Cited By ~ 16

Author(s):

Adnan Sağlam ◽

Fatih Ucun ◽

Vesile Güçlü

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Functional Theory ◽

Hartree Fock

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Ab initio study of conformational energies and rotational barriers in a chlorofluoroethane

The Journal of Physical Chemistry ◽

10.1021/j100183a038 ◽

1992 ◽

Vol 96 (4) ◽

pp. 1702-1705 ◽

Cited By ~ 4

Author(s):

H. L. Paige ◽

M. Schwartz

Keyword(s):

Ab Initio ◽

Ab Initio Study ◽

Rotational Barriers ◽

Conformational Energies

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Ab Initio Study of Trimethyl Phosphate: Conformational Analysis, Dipole Moments, Vibrational Frequencies, and Barriers for Conformer Interconversion

The Journal of Physical Chemistry A ◽

10.1021/jp9625570 ◽

1997 ◽

Vol 101 (13) ◽

pp. 2459-2464 ◽

Cited By ~ 48

Author(s):

Lisa George ◽

K. S. Viswanathan ◽

Surjit Singh

Keyword(s):

Conformational Analysis ◽

Ab Initio ◽

Dipole Moments ◽

Vibrational Frequencies ◽

Ab Initio Study ◽

Trimethyl Phosphate

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Molecular structures, relative stabilities and electric dipole moments of HC7N, C7NH and HC7−xNCx(x = 1 − 6): an ab initio investigation

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(96)04734-3 ◽

1997 ◽

Vol 389 (3) ◽

pp. 279-283 ◽

Cited By ~ 5

Author(s):

João Bosco P. da Silva ◽

Benício B. Neto ◽

Mozart N. Ramos

Keyword(s):

Ab Initio ◽

Electric Dipole ◽

Dipole Moments ◽

Molecular Structures ◽

Electric Dipole Moments ◽

Relative Stabilities

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ChemInform Abstract: Ab initio Calculations on Fluoroethanes: Geometries, Dipole Moments, Vibrational Frequencies, and Infrared Intensities.

ChemInform ◽

10.1002/chin.199639039 ◽

2010 ◽

Vol 27 (39) ◽

pp. no-no

Author(s):

S. PAPASAVVA ◽

K. H. ILLINGER ◽

J. E. KENNY

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Dipole Moments ◽

Vibrational Frequencies ◽

Infrared Intensities

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Ab Initio Quantum Mechanical Studies of 1,2-, 1,3-Dioxetanes and 1,3-Cyclodisiloxane; Energetics, Molecular Structures, Vibrational Frequencies

Journal of the Korean Chemical Society ◽

10.5012/jkcs.2003.47.4.325 ◽

2003 ◽

Vol 47 (4) ◽

pp. 325-333 ◽

Cited By ~ 1

Author(s):

Choi Kun-Sik Choi ◽

Seung-Joon Kim

Keyword(s):

Ab Initio ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Quantum Mechanical ◽

Mechanical Studies

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Ab initio predictions of the molecular structures and harmonic vibrational frequencies of Ga2O2 isomers

Structural Chemistry ◽

10.1007/bf02293128 ◽

1995 ◽

Vol 6 (4-5) ◽

pp. 339-342 ◽

Cited By ~ 1

Author(s):

Edet F. Archibong ◽

Richard Sullivan ◽

Jerzy Leszczyński

Keyword(s):

Ab Initio ◽

Vibrational Frequencies ◽

Molecular Structures

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