Localized molecular orbital calculations of vibrational circular dichroism. I. General theoretical formalism and CNDO results for the carbon–deuterium stretching vibration in neopentyl‐1‐d‐chloride

Laurence A. Nafie; Prasad L. Polavarapu

doi:10.1063/1.442384

Localized molecular orbital calculations of vibrational circular dichroism. I. General theoretical formalism and CNDO results for the carbon–deuterium stretching vibration in neopentyl‐1‐d‐chloride

The Journal of Chemical Physics ◽

10.1063/1.442384 ◽

1981 ◽

Vol 75 (6) ◽

pp. 2935-2944 ◽

Cited By ~ 22

Author(s):

Laurence A. Nafie ◽

Prasad L. Polavarapu

Keyword(s):

Circular Dichroism ◽

Molecular Orbital ◽

Vibrational Circular Dichroism ◽

Molecular Orbital Calculations ◽

Stretching Vibration ◽

Circular Dichroïsm

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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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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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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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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 of the OH-stretching vibration in 2,2′-dihydroxy-1,1′-binaphthyl

Faraday Discussions ◽

10.1039/fd9949900077 ◽

1994 ◽

Vol 99 ◽

pp. 77-85 ◽

Cited By ~ 7

Author(s):

Kimiko Nakao ◽

Yoshimasa Kyogoku ◽

Hiromu Sugeta

Keyword(s):

Circular Dichroism ◽

Vibrational Circular Dichroism ◽

Stretching Vibration ◽

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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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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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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ChemInform Abstract: LOCALIZED MO CALCULATIONS OF VIBRATIONAL CIRCULAR DICHROISM. PART 1. GENERAL THEORETICAL FORMALISM AND CNDO RESULTS FOR THE CARBON-DEUTERIUM STRETCHING VIBRATION IN NEOPENTYL-1-D-CHLORIDE. PART 2. CNDO FORMULATION AND RESULTS FOR THE

Chemischer Informationsdienst ◽

10.1002/chin.198151066 ◽

1981 ◽

Vol 12 (51) ◽

Author(s):

P. L. POLAVARAPU ◽

L. A. NAFIE

Keyword(s):

Circular Dichroism ◽

Vibrational Circular Dichroism ◽

Mo Calculations ◽

Stretching Vibration ◽

Localized Mo ◽

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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