Structural study, coordinated normal analysis and vibrational spectra of 4-hydroxy-3-(3-methyl-2-butenyl)acetophenone
| Autor: | Silvia Antonia Brandán, César A.N. Catalán, Roxana Amelia Rudyk, Elida Romano, Emilio Fernando Lizarraga |
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| Rok vydání: | 2012 |
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Molecular Static Electricity Molecular Conformation Spectrum Analysis Raman Vibration Analytical Chemistry chemistry.chemical_compound symbols.namesake Delocalized electron Computational chemistry Spectroscopy Fourier Transform Infrared Physics::Atomic and Molecular Clusters Molecule Physics::Chemical Physics Instrumentation Conformational isomerism Spectroscopy Basis set Acetophenones Atomic and Molecular Physics and Optics Kinetics chemistry symbols Physical chemistry Density functional theory Raman spectroscopy Acetophenone Natural bond orbital |
| Zdroj: | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 97:202-208 |
| ISSN: | 1386-1425 |
| DOI: | 10.1016/j.saa.2012.06.004 |
| Popis: | Structural and vibrational properties of 4-hydroxy-3-(3-methyl-2-butenyl)acetophenone, isolated from Senecio nutans Sch. Bip. (Asteraceae) were studied by infrared and Raman spectroscopies in solid phase. The Density Functional Theory (DFT) method together with Pople’s basis set show seven stable conformers for the compound in the gas phase and that only two conformations are probably present in the solid phase. The harmonic vibrational wavenumbers for the optimized geometry were calculated at B3LYP/6-31G ∗ and B3LYP/6-311++G ∗∗ levels. For a complete assignment of the vibrational spectra, DFT calculations were combined with Pulay´s Scaled Quantum Mechanics Force Field (SQMFF) methodology in order to fit the theoretical wavenumber values to the experimental ones. Then, a complete assignment of all the observed bands in the vibrational spectra was performed. The natural bond orbital (NBO) study reveals the characteristics of the electronic delocalization of the two stable structures, while the corresponding topological properties of electronic charge density were analyzed by employing Bader’s Atoms in the Molecules theory (AIM). |
| Databáze: | OpenAIRE |
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