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Spectroscopic and thermodynamic evidence of dimer and trimer hydrogen bonded complex formation between chloroform and 2-butanone. Excess Molar enthalpy for the chloroform + 2-butanone binary system
The optimized structures and vibrational frequencies for 2-butanone, chloroform, and their 1:1 and 1:2 complexes were calculated by means of density functional theory (DFT) techniques using the B3LYP functional combined with the 6-31G(d, p) and 6-311++G( d,p) basis set. Expand
Gas Phase Structure of Methyl Trifluoromethanesulfonate, CH3OSO2CF3, and Conformational Properties of Covalent Sulfonates
The molecular structure of methyl trifluoromethanesulfonate (CH3OSO2CF3, methyl triflate) was investigated by gas electron diffraction (GED) and quantumchemical calculations (HF/3-21G* andExpand
Scaled Quantum Mechanical Force Fields for the Isoelectronic Molecules CF3X (X = SiH3, PH2, SH, Cl )
The vibrational properties of the CF3X (X = SiH3, PH2, SH, Cl) series of molecules were studied by means of density functional theory (DFT) techniques. After obtaining the optimized geometricalExpand
A scaled quantum mechanical force field for the sulfuryl halides. I. The symmetric halides SO2X2 (X=F, Cl, Br).
Force fields and vibrational wavenumbers were calculated for the molecules SO2X2 (X=F, Cl, Br) using DFT techniques and these data were subsequently used in the definition of scaled quantum mechanics force fields for such molecules. Expand
A vibrational study of 3,3,6,6-tetramethyl-1,2,4,5-tetroxane: The spectra of the deuterated substance and the scaled quantum mechanics force field
Abstract The vibrational properties of 3,3,6,6-tetramethyl-1,2,4,5-tetroxane (diacetone diperoxide) were calculated theoretically using DFT procedures. The obtained results and the experimentalExpand
Trends in the Structural and Vibrational Properties of the Disulfanes S2X2 (X = H, Halogen, CH3, CF3)†
The geometrical parameters and associated force constants for the molecules XSSX (X = H, halogen, CH3, CF3) were studied using DFT quantum chemistry calculations. The study showed rather monotonicExpand
A Quantum Chemistry Approach to the Force Fields of the Thionyl and Selenyl Halides, SOX2 and SeOX2
Force fields and vibrational frequencies were calculated for the molecules SOX2 and SeOX2, with X = F, Cl, Br, using DFT techniques. The previously available experimental data and assignments for theExpand
Scaled quantum mechanical force fields for trifluoromethyl selenium derivatives. II. The (CF3)2Se and (CF3Se)2 molecules.
Force fields and vibrational properties of bis(trifluoromethyl)selenide, (CF3)2Se, and bis(trifluoromethyl)diselenide, (CF3Se)2, were calculated using density functional theory (DFT) techniques. TheExpand
An experimental and theoretical vibrational study of 3,3,6,6-tetramethyl-1,2,4,5-tetrathiane
Abstract 3,3,6,6-tetrametyl-1,2,4,5-tetrathiane, [(CH 3 ) 2 CS 2 ] 2 , was prepared and the corresponding infrared and Raman spectra were measured. The observed bands were assigned to the differentExpand