Conformational study on the binary mixture acetone-methanol involving H-bonding

Extension of polar GC-SAFT to systems containing some oxygenated compounds: Application to ethers, aldehydes and ketones

“…SAFT-0 VR-SAFT PC-SAFT SAFT-0 VR-SAFT PC-SAFT on acetone + methanol mixture), by infrared spectroscopy ( [80] methanol with formaldehyde, acetaldehyde and acetone and [81] between iso-butanol and isobutyraldehyde) and ab initio calculations (methanol and ketone, methanol and diethylther [82][83][84] iso-butanol and isobutyraldehyde [81]). …”

Thermodynamic and spectroscopic study of molecular interactions in the binary liquid mixtures of N-methyl-2-pyrrolidone and some substituted benzenes at different temperatures

“…All these models under study showed a shift in the symmetric and asymmetric stretching frequencies of NH band of aniline in the IR spectra predicted for aniline and 1:1 complex of NMP+ AB using Spartan'08, suggesting the presence of hydrogen bonding interaction [54] between NMP and aniline molecules. However, the comparison of experimental and theoretical FT-IR values shown in Table 10 indicates that the IR values determined theoretically using RM1 are in good agreement with the experimental values.…”

Dielectric relaxation, thermodynamic and theoretical studies on hydrogen bonded polar binary mixtures of N-methyl aniline with propan-1-ol and isopropyl alcohol

“…Minimum energy structures of the monomers N-methyl aniline, propan-1-ol, isopropyl alcohol and the equi molar hydrogen bonded complexes for the vibrational frequencies are obtained from Semi-empirical Hamiltonian quantum mechanical calculations [23,24] such as Austin Model 1 (AM1), Parameterized Model number 3 (PM3) and Modified Neglect of Differential Overlap (MNDO) converged geometry optimization procedure using Spartan Modeling software [25].…”