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.
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.
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.
