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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 ...
Vibrational Spectroscopic Investigation Of Free And Coordinated 5-Aminoquinoline: The IR, Raman And DFT Studies
(Elsevier Science Bv, Po Box 211, 1000 Ae Amsterdam, Netherlands, 2009-04-30)
Combined experimental and computational vibrational spectra of 5-aminoquinoline (5-AQ) and its zinc chloride complex {Zn(5-AQ)(2)Cl-2}, together with the computational results of 5-AQ interacting with H2O through the ring ...
Ab Initio and Raman Study of Medium Range Ordering in GeSe2 Glass
(Elsevier Science Bv, Po Box 211, 1000 Ae Amsterdam, Netherlands, 2013-08-01)
High resolution Raman spectra of GeSe2 glass were measured and fitted using individual Gaussian components. The structural origin of the components were interpreted using the results of ab initio density functional theory ...
Vibrational study on Zn(Pyrimidine)(2)Cl-2, Pyrimidine-Al(OH)(3) and Pyrimidine-(Al(OH)(3))(2) complexes
(ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, 2008-11-20)
A molecular modeling analysis was performed via density functional theory (DFT), using B3LYP/6-31++G(d,p) basis set on Zn(PM)(2)Cl-2, PMAI(OH)(3) and PM-(AI(OH)(3))(2) complexes (PM: Pyrimidine) in order to investigate ...
Adsorption and Interaction of 5-fluorouracil with Montmorillonite and Saponite by FT-IR Spectroscopy
(ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, 2007-05-27)
Adsorption of 5-fluorouracil (5-FU) on montmorillonite and saponite has been investigated using FT-IR spectrometry. The intercalation of 5-FU within montmorillonite or saponite has been shown by X-ray diffraction to increase ...
FT-IR and Raman Spectroscopic and Quantum Chemical Studies of Zinc Halide Complexes with 2,2 '-Biquinoline
(ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, 2008-11-20)
The molecular structure, vibrational frequencies and the corresponding vibrational assignment of Zn(biq)X-2 (X = CI and Br; biq = 2,2'-biquinoline) have been studied by employing the hybrid density functional theory (B3LYP) ...
Structural and vibrational study of primidone based on monomer and dimer calculations
(Taylor & Francis Inc, 530 Walnut Street, Ste 850, Philadelphia, Pa 19106 USA, 2015-04-03)
Primidone (Mysoline), with the chemical formula 5-ethyl-5-phenyl-hexahydropyrimidine- 4,6-dione (C12H14N2O2), has been a valuable drug in the treatment of epilepsy. In the present work, the experimental IR and Raman spectra ...
New Ring-Like Models and ab Initio DFT Study of the Medium-Range Structures, Energy and Electronic Properties of GeSe2 Glass
(Taylor & Francis Ltd, 4 Park Square, Milton Park, Abingdon Ox14 4Rn, Oxon, England, 2013-07-01)
Ab initio DFT calculations were performed on GenSem nanoclusters (n=2, 3, 5, 6, 12; m=6-9, 14, 16, 30) that represent the local structure of GeSe2 glass and on some defect' GenSem clusters that are thought to be related ...
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) ...
Molecular Structure and Vibrational Assignment of 2-,4-,6-Methylquinoline by Density Functional Theory (DFT) and Ab Initio Hartree-Fock (HF) Calculations
(Elsevier, 2006-11-24)
The molecular geometry, the normal mode frequencies and corresponding vibrational assignments of 2-,4-,6-methylquinoline (2-,4-,6-mq) in the ground state were performed by HF and DFT/B3LYP levels of theory using the ...