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Toplam kayıt 4, listelenen: 1-4
Theoretical insight of alpha amino acid phenylalanine adsorption on pristine and decorated fullerenes
(Walter De Gruyter Gmbh, 2019)
Fullerenes, with their extensive application potentials, have been receiving attention for their possible usage as drug delivery vehicles and devices for sensor technologies. In this work, the optimized molecular geometries, ...
Molecular, vibrational and electronic structure of 4-bromo-2-halogenobenzaldehydes: Halogen and solvent effects
(Walter De Gruyter Gmbh, 2017)
The halogen and solvent effects on the structure of 4-bromo-2-halogenobenzaldehydes [C7H4BrXO; X = F (BFB), Cl (BCB) or Br (BBB)] were investigated by the density functional theory (DFT) and time-dependent density functional ...
Vibrational spectra, DFT calculations, conformational stabilities and assignments of the fundamentals of the 1-butylpiperazine
(Elsevier Science Bv, 2016)
FT-IR and FT-Raman spectra of 1-butylpiperazine (1bpa) were experimentally recorded in the region of 4000-10 cm(-1) and 4000-100 cm(-1), respectively. The optimized geometric parameters, conformational equilibria, normal ...
Infrared, Raman and density functional characterization and structural study of 2-Nitro-2-phenyl-propane-1,3-diol
(Elsevier Science Bv, 2017)
Nitro compound and nitro derivatives are industrially important to produce rubber and agricultural chemicals. In this study, one of the promising derivatives of nitro compound 2-Nitro-2-phenyl-propane-1,3-diol (2NPP) is ...