Izvestiya of Saratov University.
ISSN 1817-3020 (Print)
ISSN 2542-193X (Online)


конформер

IR Spectra of Salol and theirs Interpretation by Molecular Modeling

IR spectra of salol have been measured at stable and metastable phases at temperature range from 11 to 298 K. IR spectra are different. We suggest that conformational mobility of salol and influence of H-bonding are responsible for the differences.

IR Spectra of Cyclohexanol, Structural-Dynamic Models of Molecule

In wide temperature range IR spectra of cyclohexanol in different phase state (plastic phase, crystal phases II, III) have been measured in range 600–3600 см–1. Using density functional method B3LYP/6-31G structural – dynamic models of conformers of cyclohexanol molecule, which differs from each other by orientation of hydroxyl group relatively carbonic ring and cyclohexan, have been constructed. The energy, structure, dipole moments, polarizabilities and the frequencies of the normal modes in harmonic approximation and IR intensities have been calculated.

Hydrogen Bonding and its Influence on the Structure and Vibrational Spectra of Cyclohexanol

In the range of 600–3600 cm–1 in a wide range of temperatures, in different phase states (plastic phase I, the crystalline phase II and III) IR spectra of cyclohexanol have been measured. Using method of density functional theory (B3LYP) in the basis of 6-31G (d) the structural-dynamic models of conformers of cyclohexanol molecules differing from each other by orientation of hydroxyl group relatively carbonic ring and H-complexes with different structures, which presumably realized in polymorphic modification of cyclohexanol, have been constructed.

IR Spectra of Triphenyl Phosphite and Their Interpretation by Molecular Modeling

Background and Objectives: IR spectra of triphenyl phosphite (TPhPh) were measured in liquid (at 320 K), glassy and glacial phases and in hexagonal (metastable) and monoclinic (stable) crystal phases at 12 K. The observed differences in the spectra is a consequence of the implementation of the conformers of different types in the sample. To substantiate this hypothesis, structurally dynamic models of the three most probable conformers (I –III) were built. The conformers are different in angles of rotation of the phenyl rings around the C-O bonds.