Vibrational Assignments and Electronic Structure Calculations for 3‐Chloro‐4‐Hydroxybenzaldehyde
- Conference date: 24–28 February 2008
- Location: Thiruvananthapuram, Kerala (India)
Fourier‐Transform Laser Raman and Infrared spectral measurements have been made for the solid 3‐Chloro‐4‐hydroxybenzaldehyde. Electronic ground state energy, equilibrium structure, harmonic vibrational frequencies, depolarization ratios, force constants and normal modes have been computed at two levels of theory, namely, Restricted Hartree‐Fock (RHF) and Becke’s three parameter‐hybrid functional combined with Lee‐Yang‐Parr correlation (B3LYP) combined with 6‐31G* basis set. Potential energy distributions (PEDs) and normal mode analysis have been performed. The orientation of C=O of aldehydic group with respect to the hydroxyl group and chlorine in the Cis form is found to be the most stable. Of the aldehydic frequencies, the C=O stretching vibration observed at is predicted at the C–H vibration observed at is predicted at A broad IR band near shows the evidence of hydrogen bonding, O–H…O. A good agreement between theoretical and experimental spectra is observed. A complete assignment of the observed spectra, aided by the theoretical results and normal modes has been proposed.
- Infrared spectra
- Normal modes
- Electron correlation calculations
- Electronic structure calculations
- Ground states
- Hydrogen bonding
- Raman spectra
- Set theory
- Vibration testing
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