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A vibrational spectroscopy study on 3-aminophenylacetic acid by DFT calculations

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Author
Akkaya, Yasemin
Balcı, Kubilay
Gören, Yeliz
Akyüz, Sevim
Type
Article
Date
2015-08-05
Language
en_US
Metadata
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Abstract
In this study, in which the group vibrations of 3-aminophenylacetic acid were investigated by electronic structure calculations based on Density Functional Theory (DFT), the possible stable conformers of the molecule were searched through a relaxed "potential energy surface scan" carried out at B3LYP/6-31G(d) level of theory. The corresponding equilibrium geometrical and vibrational spectral data for each of the determined stable conformers and for their ipossible dimer structures were obtained through "geometry optimisation" and "frequency" calculations carried out at B3LYP/6-31G(d) and B3LYP/6-311G++(d,p) levels of theory. The obtained results confirmed that anharmonic wavenumbers calculated at B3LYP/6-311G++(d,p) level generally quite well agree with the experimental wavenumbers, however, harmonic wavenumbers calculated at both levels of theory need an efficient refinement for a satisfactory agreement with experiment. In particular, the harmonic wavenumbers, IR and Raman intensities refined within Scaled Quantum Mechanical Force Field (SQM FF) methodology constituted the primary data set in the interpretatiori of the experimental FT-IR, FT-Raman and dispersive Raman spectra of 3-aminophenylacetic acid. By the help of these refined spectral data, the effects of conformation and intermolecular hydrogen bonding on the fundamental bands observed in the experimental spectra could be correctly predicted. (C) 2015 Elsevier B.V. All rights reserved.
Subject
Aminophenylacetic acid
Vibrational spectra
Hydrogen bonding
SQM FF methodology
Dual scale factors
Scaled frequencies
Density-Functional Theory
Force-Fields
Scaling Factors
Raman-Spectra
Benzoic-Acid
Molecular Geometries
Phenylacetic Acid
Benzene Molecule
Infrared-Spectra
Hartree-Fock
URI
https://doi.org/10.1016/j.saa.2015.03.094
https://hdl.handle.net/11413/2054
Collections
  • Makaleler / Articles [293]
  • Pubmed Publications [149]
  • Scopus Publications [724]
  • WoS Publications [1016]

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Hakkında |Politika | Kütüphane | İletişim | Send Feedback | Admin

Istanbul Kültür University, Ataköy Campus E5 Karayolu Üzeri Bakırköy 34158, İstanbul / TURKEY
Copyright © İstanbul Kültür University

Creative Commons Lisansı
IKU Institutional Repository, Creative Commons Alıntı-GayriTicari-Türetilemez 4.0 Uluslararası Lisansı ile lisanslanmıştır.

Designed by  UNIREPOS