structure

Spheroidal Graphite – Unique Morphological Formation of Carbon

Authors: Anikin A. A., Venig S. B., Belenko D. I., Gribov A. N.

Spheroidal graphite is little-known form of graphite. It is known that its presence affects the properties of gray cast iron post, typical steels. Research evidence that the spheroidal graphite is a unique layered spiral system of micro-and nanostructures, the inhomogeneous phase composition, structure and elemental composition with predominantly periodic alternation of closely spaced layers. Such systems can have properties and their combinations significantly different than the individual micro-and nanoparticles and composites based on them.

IR Spectra of Cyclohexanol, Structural-Dynamic Models of Molecule

Authors: Babkov L. M., Davydova N. A., Moisejkina E. A.

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

Authors: Babkov L. M., Davydova N. A., Moisejkina E. A.

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.

The Influence of Monogaloidosubstitution on the Structure and Dynamics of Sixmember Cyclic Compounds

Authors: El’kin P. M., El’kin M. D., Pulin V. F., Babkov L. M.

The structure and vibrational states of monosubstituted cyclic compounds (monogaloidosubstituted of benzene, benzoquinone, gammapyrone and tiopiron) by density functional DFT / b3LYP 6-311G ** and 6-311+** are simulated. Vibrational states are interpreted.