Search
Now showing items 1-10 of 171
Experimental, Ab İnitio And Density Functional Theory Studies On Sulfadiazine
(Elsevier Science Bv, Po Box 211, 1000 Ae Amsterdam, Netherlands, 2009-04-30)
In the present study, combined experimental and computational study on molecular vibrations of free sulfadiazine has been reported. The theoretically possible stable conformers of free sulfadiazine molecule in electronically ...
Studies On Kyotorphin And D-Kyotorphin İn Aqueous Solution By Raman Spectroscopy
(Elsevier Science Bv, Po Box 211, 1000 Ae Amsterdam, Netherlands, 2009-04-30)
Raman spectra of kyotorphin [L-Tyr-L-Arg] and D-Kyotorphin [L-Tyr-D-Arg] dipeptides in water and heavy water solutions are reported for the first time in the 1800-200 cm(-1) range. Vibrational assignments have been made ...
An Experimental And Theoretical Vibrational Spectroscopic Study On Niflumic Acid, A Non-Steroidal Anti-İnflammatory Drug
(Elsevier Science Bv, Po Box 211, 1000 Ae Amsterdam, Netherlands, 2010-07-20)
The theoretically possible stable conformers of niflumic acid (NFA) molecule in electronic ground state were investigated by means of potential energy surface scan and thermochemistry calculations carried out at room ...
Vibrational structure of free and hydrogen bonded complexes of isoniazid: FT-IR, FT-Raman and DFT study
(Elsevier, 2007-05-27)
The combined experimental and theoretical study on molecular vibrations of isoniazid (INH) were reported by using density functional (DFT) method to determine the geometric and vibrational characteristics of INH with the ...
Vibrational Analysis and Quantum Chemical Calculations of 2,2′-Bipyridine Zinc(II) Halide Complexes
(Elsevier, 2007-05-27)
In this study the molecular structure and vibrational spectra of Zn(2,2′-bipyridine)X2 (X = Cl and Br) complexes were studied in their ground states by computational vibrational study and scaled quantum mechanical (SQM) ...
Temperature-dependent Fourier transform infrared spectra of phospholipid bilayers: melittin- and cholesterol-induced effects on molecular organization
(Elsevier, 1993-01-14)
The perturbations induced by melittin and cholesterol on the molecular organization of dimyristoyl-l-α-phosphatidylcholine (DMPC) bilayers, depending on the temperature and concentrations of both melittin and cholesterol, ...
Infrared-spectra and normal-coordinate analysis of quinoline and quinoline complexes
(Elsevier, 2001-05-30)
Normal coordinate analysis was performed on the vibrational spectra data of quinoline and the force field parameters of the free molecule were determined by the refinement of the corresponding parameters of benzene and ...
Computational vibrational study on coordinated nicotinamide
(Elsevier, 2005-06-03)
The molecular structure and vibrational spectra of zinc (II) halide complexes of nicotinamide (ZnX2(NIA)2; X=Cl or Br; NIA=Nicotinamide) were investigated by computational vibrational study and scaled quantum mechanical ...
Conformational dynamics of peptide T molecule
(Elsevier, 2002-05-30)
Using a method of the theoretical conformational analysis, a conformational dynamics of the side chains of the amino acid residues of peptide T, a competitor of the human immuno-deficiency virus in the binding to human T ...
Theoretical and experimental IR spectra and assignments of 3-aminopyridine
(Elsevier, 2001-05-28)
A normal mode analysis was carried out for 3-aminopyridine using force field refinement method together with ab-initio (4-31G∗) and semiempirical (AM1) quantum chemical calculations. The initial force field parameters of ...