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

IR spectrum

Spectral manifestations of amino acids from immunoglobulin and tumor necrosis factor composition intermolecular interaction and effect of cyanine 7 on this interaction

Immunoglobulin and tumor necrosis factor complex formation, which is the basis of immunosuppressive drug etanercept therapeutic action, has been studied using quantum chemical modeling and molecular dynamics. The effect on the possibility of cyanine 7 on hydrogen bonds formation between amino acids from tumor necrosis factor and immunoglobulin has been considered.

Mechanisms of intermolecular interaction of mitoxantrone with targeted delivery polyelectrolyte capsules

Background and Objectives: Polyelectrolyte capsules are one of the most promising materials for targeted drug delivery – one of the rapidly developing areas of modern chemistry, pharmacology and medicine. They have a wide range of applications due to various methods of controlling their physical and chemical properties.

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.

Calculation of Structure and IR Spectrum of the 2,3-di-O-nytro-methyl-β-D-Glucopyranoside Molecule by Density Functional Method

Structural-dynamic models of the 2,3-di-O-nytro-methyl-β-Dglucopyranoside molecule are constructed by density functional method in basis 6-31G(d). Energies, structures, dipole moments, polarizabilities, frequencies of normal modes in harmonic approximation and IR intensities have been calculated. Interpretation of IR absorption spectrum is presented in range 600–3700 cm–1. Advantages of model, which was constructed, compared with model, which bases on using valence-force field method and valency-optical theory, are discussed.

Molecular Modeling and Vibrational Spectra of 4,4,’-clorobenzophenone

Vibrational infrared and Raman spectra of 4,4’-chlorobenzophenone have been measured at room temperature in the ranges 400–3200 and 0–3200 cm−1 respectively. Modeling of structure and vibrational spectra has been performed by a density functional theory method B3LYP/6-31+g(d) and 6-31-g(d). Energy, structure, components of the dipole moment and polarizability tensor, force constants, frequencies of normal modes in harmonic approximation and their intensities in the IR and Raman activity have been calculated. Interpretation of measured spectra is given.