: 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

Preface. Acknowledgments. Abbreviations and Acronyms. Introductory Remarks. A. Group-VI Semiconductors. B. III-V Binary Semiconductors. C. III-V Alloy Semiconductors. D. II-VI Semiconductors. E. IV-VI Semiconductors. F. Amorphous Semiconductors. Index.

Optical constants of crystalline and amorphous semiconductors : numerical data and graphical information

Efficient tuning of triphenylamine-based donor materials for high-efficiency organic solar cells

6-Substituted benzothiazole based dispersed azo dyes having pyrazole moiety: Synthesis, characterization, electrochemical and DFT studies

DFT/B3LYP calculations, in vitro cytotoxicity and antioxidant activities of steroidal pyrimidines and their interaction with HSA using molecular docking and multispectroscopic techniques

DFT calculations and experimental FT-IR, FT-Raman, NMR, UV-Vis spectral studies of 3-fluorophenylboronic acid.

Experimental (FT-IR, FT-Raman, UV–Vis, 1H and 13CNMR) and computational (density functional theory) studies on 3-bromophenylboronic acid

FT-IR, FT-Raman, dispersive Raman, NMR spectroscopic studies and NBO analysis of 2-Bromo-1H-Benzimidazol by density functional method

Spectroscopic studies on 9H-carbazole-9-(4-phenyl) boronic acid pinacol ester by DFT method

The structural, electronic and spectroscopic properties of 4FPBAPE molecule: Experimental and theoretical study

Emine Babur Sas

Papers

DFT calculations and experimental FT-IR, FT-Raman, NMR, UV-Vis spectral studies of 3-fluorophenylboronic acid.

Experimental (FT-IR, FT-Raman, UV–Vis, 1H and 13CNMR) and computational (density functional theory) studies on 3-bromophenylboronic acid

FT-IR, FT-Raman, dispersive Raman, NMR spectroscopic studies and NBO analysis of 2-Bromo-1H-Benzimidazol by density functional method

Spectroscopic studies on 9H-carbazole-9-(4-phenyl) boronic acid pinacol ester by DFT method

The structural, electronic and spectroscopic properties of 4FPBAPE molecule: Experimental and theoretical study