Journal of Physical Chemistry, Vol.100, No.8, 2907-2914, 1996
Scaled Quantum-Mechanical Force-Field and Vibrational-Spectra of 3-Methylthiophene
The infrared and Raman spectra of 3-methylthiophene at room temperature have been recorded and measured. A general assignment of its vibrational fundamentals has been proposed on the basis of these experimental data. An ab initio quadratic force field calculation at the 6-31G** Level was carried out. The optimized molecular structure, frequencies, potential energy distribution, infrared intensities, and Raman activities obtained were in a good agreement with the experimental results.
Keywords:LATTICE-DYNAMICS;INTERNAL-ROTATION;POLYTHIOPHENE;ABINITIO;INTENSITIES;DERIVATIVES;THIOPHENE;CONSTANTS;PRISTINE;POLYMER