Theoretical and experimental studies of vibrational spectra and thermodynamical analysis of 3′-bromopropiophenone and 4′-bromo-3-chloropropiophenone
| Autor: | Rajendiran Thanappan Vinayagam, Seshadri Srinivasan, Gunasekaran Sethu, Udhayakala Pandian |
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| Rok vydání: | 2010 |
| Předmět: |
Propiophenones
Chemistry Organic Chemistry Thermodynamics Spectrum Analysis Raman Vibration Catalysis Spectral line Computer Science Applications Hybrid functional Inorganic Chemistry Molecular geometry Models Chemical Computational Theory and Mathematics Spectroscopy Fourier Transform Infrared Wavenumber Physical chemistry Density functional theory Physics::Chemical Physics Physical and Theoretical Chemistry Fourier transform infrared spectroscopy Basis set Vibrational spectra |
| Zdroj: | Journal of Molecular Modeling. 17:1587-1598 |
| ISSN: | 0948-5023 1610-2940 |
| DOI: | 10.1007/s00894-010-0863-9 |
| Popis: | Quantum chemical calculations of molecular geometries, vibrational wavenumbers and thermodynamical properties of 3'-bromopropiophenone and 4'-bromo-3-chloropropiophenone were carried out using Hartree-Fock (HF) and density functional theory (DFT) using hybrid functional B3LYP with 6-31 G (d,p) as basis set. The optimized geometrical parameters obtained by HF and DFT calculations are in good agreement with the experimental FTIR and FT Raman spectral datas. The observed and the calculated frequencies are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed simulated spectrograms. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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