Vibrational spectra and potential energy distributions for 3- cyclopropenecarboxaldehyde by density functional and normal coordinate calculations

H. M. Badawi; W. Förner

doi:10.1016/S0166-1280(99)00395-4

Vibrational spectra and potential energy distributions for 3- cyclopropenecarboxaldehyde by density functional and normal coordinate calculations

H. M. Badawi^*, W. Förner

^*Corresponding author for this work

King Fahd University of Petroleum & Minerals

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

7 Scopus citations

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. (C) 2000 Elsevier Science B.V.

Original language	English
Pages (from-to)	207-215
Number of pages	9
Journal	Journal of Molecular Structure: THEOCHEM
Volume	507
Issue number	1-3
DOIs	https://doi.org/10.1016/S0166-1280(99)00395-4
State	Published - 24 Jul 2000

Bibliographical note

Funding Information:
The authors gratefully acknowledge the support of this work by King Fahd University of Petroleum and Minerals through grant CY/Vibration/194.

Keywords

3-Cyclopropenecarboxaldehyde
Ab initio calculations
Rotational barrier
Vibrational frequencies and spectra

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/S0166-1280(99)00395-4

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title = "Vibrational spectra and potential energy distributions for 3- cyclopropenecarboxaldehyde by density functional and normal coordinate calculations",

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. (C) 2000 Elsevier Science B.V.",

keywords = "3-Cyclopropenecarboxaldehyde, Ab initio calculations, Rotational barrier, Vibrational frequencies and spectra",

author = "Badawi, \{H. M.\} and W. F{\"o}rner",

note = "Funding Information: The authors gratefully acknowledge the support of this work by King Fahd University of Petroleum and Minerals through grant CY/Vibration/194. ",

year = "2000",

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doi = "10.1016/S0166-1280(99)00395-4",

language = "English",

volume = "507",

pages = "207--215",

journal = "Journal of Molecular Structure: THEOCHEM",

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TY - JOUR

T1 - Vibrational spectra and potential energy distributions for 3- cyclopropenecarboxaldehyde by density functional and normal coordinate calculations

AU - Badawi, H. M.

AU - Förner, W.

N1 - Funding Information: The authors gratefully acknowledge the support of this work by King Fahd University of Petroleum and Minerals through grant CY/Vibration/194.

PY - 2000/7/24

Y1 - 2000/7/24

N2 - 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. (C) 2000 Elsevier Science B.V.

AB - 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. (C) 2000 Elsevier Science B.V.

KW - 3-Cyclopropenecarboxaldehyde

KW - Ab initio calculations

KW - Rotational barrier

KW - Vibrational frequencies and spectra

UR - https://www.scopus.com/pages/publications/0343090745

U2 - 10.1016/S0166-1280(99)00395-4

DO - 10.1016/S0166-1280(99)00395-4

M3 - Article

AN - SCOPUS:0343090745

SN - 0166-1280

VL - 507

SP - 207

EP - 215

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -

Vibrational spectra and potential energy distributions for 3- cyclopropenecarboxaldehyde by density functional and normal coordinate calculations

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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