Vibrational studies of Thyroxine hormone: Comparative study with quantum chemical calculations

Raman and IR technique have been used to study the vibrational wave numbers. All the normal modes have been assigned and the scaled theoretical results found to be in a good agreement with the experimental findings. HOMO-LUMO energy gap is also calculated in order to study the electrical properties of the biomolecule. The study is extended to calculate the Natural Bond Orbital and different thermo-dynamical parameters.118