Molecular structure and vibrational assignment of α-chloro acetylacetone: A density functional theory study

A. F. Jalbout; M. Ali Naseri; M. Fazli; H. Raissi; M. Rezaei; A. Nowroozi; A. De Leon

doi:10.1002/qua.21725

Molecular structure and vibrational assignment of α-chloro acetylacetone: A density functional theory study

A. F. Jalbout, M. Ali Naseri, M. Fazli, H. Raissi, M. Rezaei, A. Nowroozi, A. De Leon

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

7 Scopus citations

Abstract

The intramolecular hydrogen bond, molecular structure, and vibrational frequencies of α-chloro acetylacetone have been investigated. Fourier transform infrared and Fourier transform Raman spectra of this compound and its deuterated analogue were recorded in the regions 400-4,000 cm ^-1 and 50-4,000 cm ^-1, respectively. Rigorous normal coordinate analysis has been performed at the B3LYP/6- 311+ +G** level of theory for purposes of comparison. The complete vibrational assignment for TFAA has been made on the basis of the calculated potential energy distribution. We also applied the atoms in molecules theory and natural bond orbital method for the analysis of the hydrogen bond in α-Chloro acetylacetone and acetylacetone.

Original language	English
Pages (from-to)	1481-1496
Number of pages	16
Journal	International Journal of Quantum Chemistry
Volume	109
Issue number	7
DOIs	https://doi.org/10.1002/qua.21725
State	Published - 2009
Externally published	Yes

Keywords

AIM
Intramolecular hydrogen bond
NBO
Vibrational spectra
α-chloro acetylacetone

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10.1002/qua.21725

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title = "Molecular structure and vibrational assignment of α-chloro acetylacetone: A density functional theory study",

abstract = "The intramolecular hydrogen bond, molecular structure, and vibrational frequencies of α-chloro acetylacetone have been investigated. Fourier transform infrared and Fourier transform Raman spectra of this compound and its deuterated analogue were recorded in the regions 400-4,000 cm -1 and 50-4,000 cm -1, respectively. Rigorous normal coordinate analysis has been performed at the B3LYP/6- 311+ +G** level of theory for purposes of comparison. The complete vibrational assignment for TFAA has been made on the basis of the calculated potential energy distribution. We also applied the atoms in molecules theory and natural bond orbital method for the analysis of the hydrogen bond in α-Chloro acetylacetone and acetylacetone.",

keywords = "AIM, Intramolecular hydrogen bond, NBO, Vibrational spectra, α-chloro acetylacetone",

author = "Jalbout, {A. F.} and {Ali Naseri}, M. and M. Fazli and H. Raissi and M. Rezaei and A. Nowroozi and {De Leon}, A.",

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TY - JOUR

T1 - Molecular structure and vibrational assignment of α-chloro acetylacetone

T2 - A density functional theory study

AU - Jalbout, A. F.

AU - Ali Naseri, M.

AU - Fazli, M.

AU - Raissi, H.

AU - Rezaei, M.

AU - Nowroozi, A.

AU - De Leon, A.

PY - 2009

Y1 - 2009

N2 - The intramolecular hydrogen bond, molecular structure, and vibrational frequencies of α-chloro acetylacetone have been investigated. Fourier transform infrared and Fourier transform Raman spectra of this compound and its deuterated analogue were recorded in the regions 400-4,000 cm -1 and 50-4,000 cm -1, respectively. Rigorous normal coordinate analysis has been performed at the B3LYP/6- 311+ +G** level of theory for purposes of comparison. The complete vibrational assignment for TFAA has been made on the basis of the calculated potential energy distribution. We also applied the atoms in molecules theory and natural bond orbital method for the analysis of the hydrogen bond in α-Chloro acetylacetone and acetylacetone.

AB - The intramolecular hydrogen bond, molecular structure, and vibrational frequencies of α-chloro acetylacetone have been investigated. Fourier transform infrared and Fourier transform Raman spectra of this compound and its deuterated analogue were recorded in the regions 400-4,000 cm -1 and 50-4,000 cm -1, respectively. Rigorous normal coordinate analysis has been performed at the B3LYP/6- 311+ +G** level of theory for purposes of comparison. The complete vibrational assignment for TFAA has been made on the basis of the calculated potential energy distribution. We also applied the atoms in molecules theory and natural bond orbital method for the analysis of the hydrogen bond in α-Chloro acetylacetone and acetylacetone.

KW - AIM

KW - Intramolecular hydrogen bond

KW - NBO

KW - Vibrational spectra

KW - α-chloro acetylacetone

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U2 - 10.1002/qua.21725

DO - 10.1002/qua.21725

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AN - SCOPUS:67649803430

SN - 0020-7608

VL - 109

SP - 1481

EP - 1496

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 7

ER -

Molecular structure and vibrational assignment of α-chloro acetylacetone: A density functional theory study

Abstract

Keywords

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