Computational Sciences - Research Publications

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Author: search.filters.author.Giri, K.Has files: Yes

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    Relative stabilities and the spectral signatures of stacked and hydrogen-bonded dimers of serotonin
    (Taylor and Francis Ltd., 2015) Dev, S.; Giri,Kousik; Majumder, M.; Sathyamurthy, N.; Dev, S.; Giri, K.; Majumder, M.; Sathyamurthy, N.
    The 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.
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    Solvent-free synthesis of (poly)thiacalix[n]arenes: The evaluation of possible mechanism based on semi-preparative HPLC separation and mass-spectrometric investigation of the reaction products
    (Arkat, 2017) Kovalev, I.S.; Rahman, M.; Sadieva, L.K.; Pavlyuk, D.E.; Giri, K.; Santra, S.; Kopchuk, D.S.; Zyryanov, G.V.; Majee, A.; Chupakhin, O.N.; Charushin, V.N.
    The interaction between p-tert-butylphenol and elemental sulfur (S8) in alkaline condition in absence of solvent at 150-170 ?C have been studied. (Poly)thiacalix[n]arenes with the phenol units connected by bi- and trisulfide bridges have been detected and characterized based on the MS data. (Figure Presented). ?ARKAT USA, Inc.