Vibrational assignment of the spectral data and thermodynamic properties of 2-chloro-4-fluorobenzophenone using DFT quantum chemical calculations

K. Chaitanya, C. Santhamma, B. Mark Heron, Christopher D. Gabbutt, Alicia C. Instone

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

The FT-Raman (3500-100 cm -1) and FT-IR (4000-450 cm -1) spectra of 2-chloro-4-fluorobenzophenone were recorded in the solid phase. Density functional theory calculations with B3LYP/6-31G (d, p) basis set was used to determine the ground state molecular geometries (bond lengths and bond angles), harmonic vibrational frequencies, infrared intensities and Raman activities of this compound. Potential energy distributions (PEDs) and normal modes, for the spectral data computed at B3LYP/6-31G (d, p) level, have also been obtained from force-field calculations. The wavenumbers found after scaling of the force field showed very good agreement with the experimentally determined values. A comparison of the theoretical spectra and experimental FT-IR and FT-Raman spectra of the title molecule has been made and full vibrational assignments of the observed spectra have been proposed. On the basis of vibrational analyses, the thermodynamic properties of title compound at different temperatures have been calculated.

LanguageEnglish
Pages35-41
Number of pages7
JournalVibrational Spectroscopy
Volume57
Issue number1
DOIs
Publication statusPublished - 16 Sep 2011
Externally publishedYes

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Discrete Fourier transforms
Thermodynamic properties
Bond length
Vibrational spectra
Potential energy
Ground state
Density functional theory
Raman scattering
Infrared radiation
Molecules
Geometry
Temperature

Cite this

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title = "Vibrational assignment of the spectral data and thermodynamic properties of 2-chloro-4-fluorobenzophenone using DFT quantum chemical calculations",
abstract = "The FT-Raman (3500-100 cm -1) and FT-IR (4000-450 cm -1) spectra of 2-chloro-4-fluorobenzophenone were recorded in the solid phase. Density functional theory calculations with B3LYP/6-31G (d, p) basis set was used to determine the ground state molecular geometries (bond lengths and bond angles), harmonic vibrational frequencies, infrared intensities and Raman activities of this compound. Potential energy distributions (PEDs) and normal modes, for the spectral data computed at B3LYP/6-31G (d, p) level, have also been obtained from force-field calculations. The wavenumbers found after scaling of the force field showed very good agreement with the experimentally determined values. A comparison of the theoretical spectra and experimental FT-IR and FT-Raman spectra of the title molecule has been made and full vibrational assignments of the observed spectra have been proposed. On the basis of vibrational analyses, the thermodynamic properties of title compound at different temperatures have been calculated.",
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Vibrational assignment of the spectral data and thermodynamic properties of 2-chloro-4-fluorobenzophenone using DFT quantum chemical calculations. / Chaitanya, K.; Santhamma, C.; Heron, B. Mark; Gabbutt, Christopher D.; Instone, Alicia C.

In: Vibrational Spectroscopy, Vol. 57, No. 1, 16.09.2011, p. 35-41.

Research output: Contribution to journalArticle

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