- Conference date: 24–28 February 2008
- Location: Thiruvananthapuram, Kerala (India)
Cyclohexanone is s a non polar solvent, cyclohexanone and its derivatives having numerous applications in the pharmaceutical and agrochemical industries. The vibrational analysis of the 2, 6‐bis (p‐methyl benzylidene cyclohexanone) compound was carried out by using NIR FT‐Raman and FT‐IR spectroscopy. Ab initio molecular computation was performed at HF/6‐31G(d) level to derive equilibrium geometry, vibrational wavenumbers, intensities and first hyperpolarizability. Cyclohexanone ring chair form is change into half chair is due to overlap of II‐orbitals from the optimized structure and the non bonded hydrogen shows the steric repulsion. The experimental wavenumbers are very close to the spectral data.
- Ab initio calculations
- Spectrum analysis
- Vibration analysis
- Vibrational spectroscopy
Data & Media loading...
Article metrics loading...