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A theoretical vibrational spectroscopic investigation on free Ethyl 2- and 3-aminobenzoate molecules

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Author
Balcı, Kubilay
Akyüz, Sevim
Type
Article
Date
2007-05-27
Language
en_US
Metadata
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Abstract
The possible stable conformers of free Ethyl 2- and 3-aminobenzoate molecules were searched via subsequent single point energy calculations carried out at semi-empirical PM3 theory level. The final equilibrium geometrical parameters for the obtained stable conformers were defined by performing geometry optimizations with B3LYP hybrid DFT method and basis sets of different size and type. The harmonic vibrational normal modes of the two molecules and their corresponding wavenumbers and IR intensities were calculated at the obtained equilibrium geometries using the same method and basis sets used in the geometry optimizations. In the light of these calculated spectral data, a successful assignment for the fundamental bands in the IR spectra of the two molecules was given. In order to fit the calculated harmonic wavenumbers to the experimentally observed ones, two different scaling procedures, called “scaling wavenumbers in Scaled Quantum Mechanics Force Field (SQM FF) methodology” and “scaling wavenumbers with dual empirical scale factors”, were proceeded independently.
Subject
Aminobenzoate
DFT calculations
IR spectra
Scaled quantum mechanics (SQM)
Dual scale factors
Harmonic wavenumbers
URI
https://doi.org/10.1016/j.molstruc.2006.11.014
https://hdl.handle.net/11413/2616
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İstanbul Kültür University

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