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The structure of the FeNO group in two metastable states (MS1 and MS2) of the nitroprusside anion in Na2[Fe(CN)5NO].2H2O. Infrared spectra and quantum chemistry calculations for the normal and the
TLDR
Comparison of the spectral data obtained for the FeNO moiety of the isotopically normal as well as of the (15)NO and N(18)O substituted anion with the results of quantum chemical (DFT) calculations support the assignment of the bands which appear after successive irradiation to MS1, the linear Fe(eta(1)-ON) linkage isomer, and to MS2, the side-bound Fe(ETA(2)-NO) isomer. Expand
Self-Association of Formamide in Carbon Tetrachloride Solutions: An Experimental and Quantum Chemistry Vibrational and Thermodynamic Study
Dilute solutions of formamide in carbon tetrachloride were studied by infrared spectroscopy in order to detect, characterize, and measure the bands of the formamide dimers. The structural andExpand
The force constants in the isoelectronic series CF 3 SO 2 X (X=F, OH, NH 2 , CH 3 ): a study based on DFT calculations and experimental data
Abstract Density functional theory calculations at the B3LYP/6-31G(d,p) level of theory were performed on the members of the isoelectronic series CF 3 SO 2 X (X=F, OH, NH 2 , CH 3 ), in order toExpand
Experimental and theoretical vibrational study of silyl trifluoromethanesulfonate, CF3SO2OSiH3.
TLDR
The molecular geometry was optimized by means of density functional theory and Möller-Plesset second order perturbation theory methods, using different basis sets and presents a gauche conformation, similar to that adopted by methyl trifluoromethanesulfonate, which was determined experimentally a short time ago. Expand
Gas-phase structure, rotational barrier, and vibrational properties of methyl methanethiosulfonate, CH3SO2SCH3: an experimental and computational study.
TLDR
The molecular structure of methyl methanethiosulfonate, CH3SO2SCH3, has been determined in the gas phase from electron-diffraction data supplemented by ab initio (HF, MP2) and density functional theory (DFT) calculations and a natural bond orbital analysis showed that the lone pair --> sigma* hyperconjugative interactions favor the gauche conformation. Expand
Isomeric Forms of Dinitrogen Trioxide in a Nitrogen Matrix
When dinitrogen trioxide is formed in a nitrogen matrix, it displays a vibrational spectrum very similar to that of the gas‐phase, asymmetrical molecule (asym‐N2O3). On near‐infrared irradiation atExpand
The vibrational properties of formic acid as monomer and dimer: a DFT study
The vibrational wavenumbers and force constants were calculated for the formic acid as monomer, cyclic dimer and open dimer, using DFT techniques. The existing experimental data and assignments forExpand
Analysis by nuclear magnetic resonance and raman spectroscopies of the structure of bioactive alkaline-earth silicophosphate glasses
Abstract Structural knowledge of bioactive glass systems is necessary to understand their biological properties and improve their mechanical and clinical performance. In this work, the localExpand
Infrared and Raman spectra of 5-amino-1,3,4-thiadiazole-2-sulfonamide (Hats). Experimental data and quantum chemistry calculations
Abstract The infrared and Raman spectra in the range 4000–50 cm −1 were obtained for 5-amino-1,3,4-thiadiazole-2-sulfonamide. The molecular geometry was optimized by means of the DFT methods ofExpand
Experimental and theoretical studies of the vibrations and structure of 2,2,2-trifluoroethyl trifluoroacetate, CF3CO2CH2CF3
Abstract The molecular structure of 2,2,2-trifluoroethyl trifluoroacetate, CF3CO2CH2CF3, has been determined in the gas-phase from electron-diffraction data supplemented by ab initio (MP2) and DFTExpand
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