Molecular orbital approaches to the calculation of vibrational circular dichroism

Teresa B. Freedman; Laurence A. Nafie

doi:10.1021/j150647a035

Molecular orbital approaches to the calculation of vibrational circular dichroism

The Journal of Physical Chemistry ◽

10.1021/j150647a035 ◽

1984 ◽

Vol 88 (3) ◽

pp. 496-500 ◽

Cited By ~ 16

Author(s):

Teresa B. Freedman ◽

Laurence A. Nafie

Keyword(s):

Circular Dichroism ◽

Molecular Orbital ◽

Vibrational Circular Dichroism ◽

Circular Dichroïsm

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Vibrational circular dichroism theory: a localized molecular orbital model

Chemical Physics Letters ◽

10.1016/0009-2614(77)87010-3 ◽

1977 ◽

Vol 49 (3) ◽

pp. 441-446 ◽

Cited By ~ 40

Author(s):

Laurence A. Nafie ◽

Thomas H. Walnut

Keyword(s):

Circular Dichroism ◽

Molecular Orbital ◽

Vibrational Circular Dichroism ◽

Circular Dichroïsm ◽

Molecular Orbital Model

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Vibrational circular dichroism in amino acids and peptides. 6. Localized molecular orbital calculations of the carbon-hydrogen stretching vibrational circular dichroism in deuterated isotopomers of alanine

Journal of the American Chemical Society ◽

10.1021/ja00376a016 ◽

1982 ◽

Vol 104 (12) ◽

pp. 3343-3349 ◽

Cited By ~ 22

Author(s):

Teresa B. Freedman ◽

Max Diem ◽

Prasad L. Polavarapu ◽

Laurence A. Nafie

Keyword(s):

Amino Acids ◽

Circular Dichroism ◽

Molecular Orbital ◽

Vibrational Circular Dichroism ◽

Molecular Orbital Calculations ◽

Circular Dichroïsm

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Vibrational circular dichroism of trans-1,2-dideuteriocyclobutane. A comparison of fixed partial charge and localized molecular orbital theories with different force fields

Journal of the American Chemical Society ◽

10.1021/ja00333a025 ◽

1984 ◽

Vol 106 (21) ◽

pp. 6254-6262 ◽

Cited By ~ 16

Author(s):

A. Annamalai ◽

T. A. Keiderling ◽

J. S. Chickos

Keyword(s):

Circular Dichroism ◽

Molecular Orbital ◽

Force Fields ◽

Vibrational Circular Dichroism ◽

Partial Charge ◽

Circular Dichroïsm

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Localized molecular orbital calculations of vibrational circular dichroism. II. CNDO formulation and results for the hydrogen stretching vibrations of (+)‐(3R)‐methylcyclohexanone

The Journal of Chemical Physics ◽

10.1063/1.442385 ◽

1981 ◽

Vol 75 (6) ◽

pp. 2945-2951 ◽

Cited By ~ 13

Author(s):

Prasad L. Polavarapu ◽

Laurence A. Nafie

Keyword(s):

Circular Dichroism ◽

Molecular Orbital ◽

Vibrational Circular Dichroism ◽

Molecular Orbital Calculations ◽

Stretching Vibrations ◽

Circular Dichroïsm

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Ab initio localized molecular orbital predictions of vibrational circular dichroism: Trans‐2,3‐dideuterooxirane

The Journal of Chemical Physics ◽

10.1063/1.459381 ◽

1990 ◽

Vol 93 (10) ◽

pp. 7524-7525 ◽

Cited By ~ 11

Author(s):

P. L. Polavarapu ◽

P. K. Bose

Keyword(s):

Circular Dichroism ◽

Ab Initio ◽

Molecular Orbital ◽

Vibrational Circular Dichroism ◽

Circular Dichroïsm

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An efficient molecular orbital approach for a simultaneous evaluation of the vibrational circular dichroism and absorption intensities, Chem.Phys.Letters 84(1981)587.

Chemical Physics Letters ◽

10.1016/0009-2614(82)80216-9 ◽

1982 ◽

Vol 86 (3) ◽

pp. 326 ◽

Cited By ~ 1

Author(s):

P.L. Polavarapu ◽

J. Chandrasekhar

Keyword(s):

Circular Dichroism ◽

Molecular Orbital ◽

Vibrational Circular Dichroism ◽

Simultaneous Evaluation ◽

Circular Dichroïsm

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ChemInform Abstract: Ab initio Localized Molecular Orbital Predictions of Vibrational Circular Dichroism: trans-2,3-Dideuterooxirane.

ChemInform ◽

10.1002/chin.199113039 ◽

2010 ◽

Vol 22 (13) ◽

pp. no-no

Author(s):

P. L. POLAVARAPU ◽

P. K. BOSE

Keyword(s):

Circular Dichroism ◽

Ab Initio ◽

Molecular Orbital ◽

Vibrational Circular Dichroism ◽

Circular Dichroïsm

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An efficient molecular orbital approach for a simultaneous evaluation of the vibrational circular dichroism and absorption intensities

Chemical Physics Letters ◽

10.1016/0009-2614(81)80414-9 ◽

1981 ◽

Vol 84 (3) ◽

pp. 587-592 ◽

Cited By ~ 3

Author(s):

Prasad L. Polavarapu ◽

J. Chandrashekhar

Keyword(s):

Circular Dichroism ◽

Molecular Orbital ◽

Vibrational Circular Dichroism ◽

Simultaneous Evaluation ◽

Circular Dichroïsm

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Ab initio localized molecular orbital predictions of vibrational circular dichroism: trans-1,2-dideuteriocyclopropane

The Journal of Physical Chemistry ◽

10.1021/j100157a019 ◽

1991 ◽

Vol 95 (4) ◽

pp. 1606-1608 ◽

Cited By ~ 7

Author(s):

P. L. Polavarapu ◽

P. K. Bose

Keyword(s):

Circular Dichroism ◽

Ab Initio ◽

Molecular Orbital ◽

Vibrational Circular Dichroism ◽

Circular Dichroïsm

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ChemInform Abstract: VIBRATIONAL CIRCULAR DICHROISM IN AMINO ACIDS AND PEPTIDES. 6. LOCALIZED MOLECULAR ORBITAL CALCULATIONS OF THE CARBON-HYDROGEN STRETCHING VIBRATIONAL CIRCULAR DICHROISM IN DEUTERATED ISOTOPOMERS OF ALANINE

Chemischer Informationsdienst ◽

10.1002/chin.198239063 ◽

1982 ◽

Vol 13 (39) ◽

Author(s):

T. B. FREEDMAN ◽

M. DIEM ◽

P. L. POLAVARAPU ◽

L. A. NAFIE

Keyword(s):

Amino Acids ◽

Circular Dichroism ◽

Molecular Orbital ◽

Vibrational Circular Dichroism ◽

Molecular Orbital Calculations ◽

Circular Dichroïsm

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