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

A. Annamalai; T. A. Keiderling; J. S. Chickos

doi:10.1021/ja00333a025

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

A. Annamalai, T. A. Keiderling, J. S. Chickos

University of Missouri-St. Louis

Research output: Contribution to journal › Article › peer-review

Original language	American English
Journal	Journal of the American Chemical Society
Volume	106
DOIs	https://doi.org/10.1021/ja00333a025
State	Published - Jan 10 1984

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Atomic, Molecular and Optical Physics

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10.1021/ja00333a025License: Unspecified

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@article{2dc491abca2b4d9686660e3d0f158d8f,

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

author = "A. Annamalai and Keiderling, {T. A.} and Chickos, {J. S.}",

note = "Vibrational circular dichroism and absorption spectra for trans-1,2-dideuteriocyclobutane in both gas phase and solution are presented and analyzed by using the effective charge and localized molecular orbital theories. In the C-H and C-D stretching regions both theories give similar VCD line shapes, but these, in turn, depend on the force field used.",

year = "1984",

month = jan,

day = "10",

doi = "10.1021/ja00333a025",

language = "American English",

volume = "106",

journal = "Journal of the American Chemical Society",

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TY - JOUR

T1 - Vibrational circular dichroism of trans-1,2-dideuteriocyclobutane. A comparison of fixed partial charge and localized molecular orbital theories with different force fields

AU - Annamalai, A.

AU - Keiderling, T. A.

AU - Chickos, J. S.

N1 - Vibrational circular dichroism and absorption spectra for trans-1,2-dideuteriocyclobutane in both gas phase and solution are presented and analyzed by using the effective charge and localized molecular orbital theories. In the C-H and C-D stretching regions both theories give similar VCD line shapes, but these, in turn, depend on the force field used.

PY - 1984/1/10

Y1 - 1984/1/10

UR - https://uic.pure.elsevier.com/en/publications/vibrational-circular-dichroism-of-trans-12-dideuteriocyclobutane-

U2 - 10.1021/ja00333a025

DO - 10.1021/ja00333a025

M3 - Article

VL - 106

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

ER -

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

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