структура

Influence of the Hydrogen Bond on the IR-spectrum and Structure of Molecular Complex of Diamond Nanoparticles and DNA Bases

Authors: Bokarev A. N., Plastun I. L., Agandeeva K. E.

Background and Objectives: Using molecular modeling by the density functional theory method we analyze a hydrogen bonds formation and their influence on IR-spectrum and structure of molecular complex which is formed as the interaction of complementary couple of DNA nucleobases adenine and timin and nanodiamonds surrounded with carboxylic groups. As an example of nanodiamonds adamantine has been used. Intermolecular forces and structure of hydrogen bonds are investigated.

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.