: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

Classifications, properties, recent synthesis and applications of azo dyes.

New 1H-pyrrole-2,5-dione derivatives as efficient organic inhibitors of carbon steel corrosion in hydrochloric acid medium: Electrochemical, XPS and DFT studies

Recent developments in penta-, hexa- and heptadentate Schiff base ligands and their metal complexes

Electrochemical and quantum chemical studies of 2-amino-4-methyl-thiazole as corrosion inhibitor for mild steel in HCl solution

Quantum chemical studies on the some inorganic corrosion inhibitors

Synthesis, characterization and antimicrobial studies of 2-{(E)-[(2-hydroxy-5-methylphenyl)imino]methyl}-4-[(E)-phenyldiazenyl]phenol as a novel azo-azomethine dye

Computational investigation of molecular structures, spectroscopic properties and antitumor-antibacterial activities of some Schiff bases.

Quantum chemical investigation of levofloxacin-boron complexes: A computational approach

Determination of structural, spectral, electronic and biological properties of tosufloxacin boron complexes and investigation of substituent effect

Duran Karakaş

Papers

Quantum chemical studies on the some inorganic corrosion inhibitors

Synthesis, characterization and antimicrobial studies of 2-{(E)-[(2-hydroxy-5-methylphenyl)imino]methyl}-4-[(E)-phenyldiazenyl]phenol as a novel azo-azomethine dye

Computational investigation of molecular structures, spectroscopic properties and antitumor-antibacterial activities of some Schiff bases.

Quantum chemical investigation of levofloxacin-boron complexes: A computational approach

Determination of structural, spectral, electronic and biological properties of tosufloxacin boron complexes and investigation of substituent effect