Dev, S.Giri,KousikMajumder, M.Sathyamurthy, N.Dev, S.Giri, K.Majumder, M.Sathyamurthy, N.2018-01-312024-08-132018-01-312024-08-132015Dev, S., Giri, K., Majumder, M., & Sathyamurthy, N. (2015). Relative stabilities and the spectral signatures of stacked and hydrogen-bonded dimers of serotonin. Molecular Physics, 113(19-20), 2952-2959. doi: 10.1080/00268976.2015.106036526897610.1080/00268976.2015.1060365https://kr.cup.edu.in/handle/32116/549The O-HsssN hydrogen-bonded dimer of serotonin is shown to be more stable than the stacked dimer in its ground electronic state, by using the M?ller-Plesset second-order perturbation theory (MP2) and the 6-31g??basis set. The vertical excitation energy for the lowest ? ? ?? transition for the monomer as well as the dimer is predicted by time-dependent density functional theory. The experimentally observed red shift of excitation wavelength on oligomerisation is explained in terms of the change in the HOMO-LUMO energy gap due to complex formation. The impact of dimer formation on the proton magnetic resonance spectrum of serotonin monomer is also examined. ? 2015 Taylor and Francis.enChemical shiftChemical stabilityDensity functional theoryHydrogen bondsMagnetic resonanceMagnetic resonance spectroscopyMonomersNuclear magnetic resonancePerturbation techniquesAbsorption maximaGround electronic stateHydrogen-bonded dimersMagnetic resonance spectraProton NMRSecond order perturbation theoryTime dependent density functional theoryVertical excitation energyDimersArticlehttps://www.tandfonline.com/doi/full/10.1080/00268976.2015.1060365