Vibrational study and Natural Bond Orbital analysis of serotonin in monomer and dimer states by density functional theory

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 Serotonin. The study is extended to calculate the Natural Bond Orbital and different thermo-dynamical parameters.203