Journal of Chemical and Pharmaceutical Research (ISSN : 0975-7384)

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Original Articles: 2011 Vol: 3 Issue: 5

Quantum Chemical study of Molecular structure, Non Linear Optical and Vibrational Properties of ortho and meta- Fluorobenzaldehyde


The present communication is aimed at comparing the molecular structural properties, vibrational and energetic data of ortho and meta- Fluorobenzaldehyde, in gas phase, due to their commercial importance. The ground state properties of the title molecules have been calculated employing DFT/ B3LYP level of theory using the 6-311G(d,p) basis set. The dipole moment and mean polarizability are calculated to be 3.38 Debye and 74.679/a.u. in case of ‘o’- Fluorobenzaldehyde and for ‘m’- Fluorobenzaldehyde these values are 1.96 Debye and 75.052/a.u. calculated at same level of theory and basis set. The first static hyperpolarizability of ‘m’- Fluorobenzaldehyde is found to be 4.6 times to that of ‘o’-Fluorobenzaldehyde. MESP contours/surfaces have also been drawn and compared. In order to obtain a complete description of molecular dynamics, vibrational wavenumber calculation along with the normal mode analysis, have been carried out at the DFT level. The calculated spectra of both the molecules agree well with the experimental data.