title: Theoretical DFT study on spectroscopic signature and molecular dynamics of neurotransmitter and effect of hydrogen removal.
abstract: Vibrational spectroscopic study has been made for the serotonin molecule and its deprotonated form. The Infrared and Raman spectra in optimum geometry of these two molecules are calculated using density functional theorem and the normal modes are assigned using potential energy distributions (PEDs) which are calculated using normal coordinate analysis method. The vibrational frequencies of these two molecules are reported and a comparison has been made. The effect of removal of the hydrogen atom from the serotonin molecule upon its geometry and vibrational frequencies are studied. Electronic structures of these two molecules are also studied using natural bond orbital (NBO) analysis. Theoretical Raman spectrum of serotonin at different exciting laser frequencies and at different temperatures are obtained and the results are discussed. Present study reveals that some wrong assignments had been made for serotonin molecule in earlier study.
authors: Department of Physics, SRMS College of Engineering and Technology, Bareilly 243 001, India. vishwajeet10@gmail.com
authors: V
authors: V
authors: Mukherjee
authors: N P
authors: NP
authors: Singh
authors: R A
authors: RA
authors: Yadav
mesh_terms: D006859:Hydrogen / Q000737:chemistry; D056004:Molecular Dynamics Simulation; D011522:Protons; D012701:Serotonin / Q000737:chemistry*; D018490:Serotonin Agents / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D011522:Protons; D018490:Serotonin Agents; D012701:Serotonin; D006859:Hydrogen