Vibrational spectra and potential energy distributions for 3-cyclopropenecarboxaldehyde by density functional and normal coordinate calculations
Publication type: Journal Article
Publication date: 2000-07-01
SJR: —
CiteScore: —
Impact factor: —
ISSN: 01661280
Biochemistry
Physical and Theoretical Chemistry
Condensed Matter Physics
Abstract
The structural stability and internal rotation in 3-cylopropenecarboxaldehyde were investigated by ab initio calculations with 6-311++G ∗∗ basis set. The calculations were carried out at the restricted Hartree–Fock (HF) and the Density Functional B3LYP levels. The vibrational frequencies were computed at HF and DFT-B3LYP levels. Normal coordinate calculations were carried out and potential energy distributions were calculated for the cis and the trans conformers of the molecule.
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Badawi H. M., Förner W. Vibrational spectra and potential energy distributions for 3-cyclopropenecarboxaldehyde by density functional and normal coordinate calculations // Journal of Molecular Structure THEOCHEM. 2000. Vol. 507. No. 1-3. pp. 207-215.
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Badawi H. M., Förner W. Vibrational spectra and potential energy distributions for 3-cyclopropenecarboxaldehyde by density functional and normal coordinate calculations // Journal of Molecular Structure THEOCHEM. 2000. Vol. 507. No. 1-3. pp. 207-215.
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TY - JOUR
DO - 10.1016/s0166-1280(99)00395-4
UR - https://doi.org/10.1016/s0166-1280(99)00395-4
TI - Vibrational spectra and potential energy distributions for 3-cyclopropenecarboxaldehyde by density functional and normal coordinate calculations
T2 - Journal of Molecular Structure THEOCHEM
AU - Badawi, Hassan M.
AU - Förner, W.
PY - 2000
DA - 2000/07/01
PB - Elsevier
SP - 207-215
IS - 1-3
VL - 507
SN - 0166-1280
ER -
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BibTex (up to 50 authors)
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@article{2000_Badawi,
author = {Hassan M. Badawi and W. Förner},
title = {Vibrational spectra and potential energy distributions for 3-cyclopropenecarboxaldehyde by density functional and normal coordinate calculations},
journal = {Journal of Molecular Structure THEOCHEM},
year = {2000},
volume = {507},
publisher = {Elsevier},
month = {jul},
url = {https://doi.org/10.1016/s0166-1280(99)00395-4},
number = {1-3},
pages = {207--215},
doi = {10.1016/s0166-1280(99)00395-4}
}
Cite this
MLA
Copy
Badawi, Hassan M., and W. Förner. “Vibrational spectra and potential energy distributions for 3-cyclopropenecarboxaldehyde by density functional and normal coordinate calculations.” Journal of Molecular Structure THEOCHEM, vol. 507, no. 1-3, Jul. 2000, pp. 207-215. https://doi.org/10.1016/s0166-1280(99)00395-4.