Theoretical DFT study on spectroscopic signature and molecular dynamics of neurotransmitter and effect of hydrogen removal

► This paper presents vibrational molecular dynamics of a neurotransmitter (serotonin) and its deprotonated form. ► The effect of deprotonation upon geometry and normal modes are studied. ► Dependency of Raman intensity upon temperature and exciting laser frequency are studied. ► NBO analysis of serotonin and its deprotonated form are studied and a comparison is presented.