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Vol. 27 No. 5 (2015): Vol 27 Issue 5

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Molecular Structure and IR Vibrational Analysis of 3-Acetamidophenol Using Hartree-Fock and Density Functional Theory Calculations

https://doi.org/10.14233/ajchem.2015.17851
Kani Arici
Department of Physics, Kilis 7 Aralik University, Kilis, Turkey

Corresponding Author(s) : Kani Arici

arici@kilis.edu.tr

Asian Journal of Chemistry, Vol. 27 No. 5 (2015): Vol 27 Issue 5

Abstract

The molecular structure and infrared vibrational spectra of 3-Acetamidophenol molecule in the solid phase was download from the references 1 and 2. The molecular structure of 3-acetamidophenol in the ground state (in vacuum) are optimized by Hartree-Fock (HF) and density functional theory (DFT) (BLYP and B3LYP with the 6-311G(dp) basis set. All the calculated vibrational frequencies are scaled by 0,9085 for HF/6-311G(dp) and 0,9669 for BLYP/6-311G(dp). Molecular geometry is not restricted and all the calculations are performed by using Gauss view molecular visualization program and GAUSSIAN09 program package on the personal computer. The calculated frequencies has been scaled which have been compared with experimental infrared spectra. The geometry and normal modes of vibration obtained from the Hartree-Fock and density functional theory methods are in good agreement with the experimental data.

Keywords

3-Acetamidophenol Hartree-Fock Density functional theory
Arici, K. (2015). Molecular Structure and IR Vibrational Analysis of 3-Acetamidophenol Using Hartree-Fock and Density Functional Theory Calculations. Asian Journal of Chemistry, 27(5), 1759–1767. https://doi.org/10.14233/ajchem.2015.17851
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