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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 ...
Infrared and Raman Spectra, Ab Initio Calculations, Force Field Refinement and Vibrational Assignment of 3-Aminophenol
(Elsevier, 2005-06-03)
The molecular geometry and molecular vibrations of 3-aminophenol and its some deuterated derivatives have been investigated with the aid of quantum chemical calculations, normal coordinate analysis using force field ...
Structure and Vibrational Spectra of Benzidine
(Elsevier, 2003-06-01)
The geometry and vibrational spectrum of benzidine have been computed by ab initio calculations using the DFT/B3LYP method with 6-31+G(d,p) basis set. In the most stable geometry, the dihedral angle between the two phenyl ...
Vibrational Analysis of Free and Hydrogen Bonded Complexes of Nicotinamide and Picolinamide
(Elsevier, 2006-11-24)
Harmonic and anharmonic vibrations of free nicotinamide (NIA) and picolinamide (PIA) molecules together with their hydrogen bonded complexes H2O–NIA and H2O–PIA have been studied by means of density functional method. The ...
Infrared and Raman Spectra, Ab Initio Calculations Vibrational Assignment of 4-Aminosalicylic Acid
(Elsevier, 2006-11-24)
The experimental and theoretical study on the structures and vibrations of 4-aminosalicylic acid are presented. The infrared spectra (4000–400 cm−1) and the Raman spectra (4000–50 cm−1) of the molecule in solid phase have ...
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 ...
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) ...
The Vibrational Analysis of Pyridoxine and its H2O Clusters By Ab-Initio Density Functional Method
(Yıldız Technical Univ, Yıldız Campus, Beşiktaş, İstanbul, 34349, Turkey, 2015-12)
The conformations of pyridoxine were searched by means of torsion potential energy surfaces scan studies through dihedral angles D1 (9H-8O-4C-3C), D2 (12H-10C-5C-6N), D3 (15O-14C-2C-1C) and D4 (O22-19H-3C-2C). In all ...
Structural And IR And Raman Spectral Analysis Of Cyclo(His-Phe) Dipeptide
(Elsevier Science Bv, Po Box 211, 1000 Ae Amsterdam, Netherlands, 2012-07)
A study was carried-out to measure and calculate infrared (4000-400 cm(-1)) and Raman (3500-50 cm(-1)) spectra of cyclo(His-Phe) dipeptide, which has anticancer activity. Conformational preferences of cyclo(His-Phe) dipeptide ...