Regarding the IR spectra of the solid samples of titanium dioxidebenzophenone and titanium dioxide-4-amil-4’-cyanobiphenyl heterogenic bicomponent mixtures measured at room temperature the presence of hydrogen bonds in the samples was revealed. The titanium dioxide compound was represented as nano crystalline particles embedded into corresponding sample.
Using density functional method (B3LYP/6-31G*), the structures of the biphenylmethanols, their h-bond complexes and methanol h-bond complexes, energies, dipole moments, polarizabilities, frequencies of normal vibrations (in harmonic approximation) and their intensities in vibrational spectra were simulated.
The calculations of the lengths of hydrogen bridge and frequencies of vibrations of bonds in the formation of hydrogen bonds skatole, pyridine and pyrrole with the water molecules in the approximation of B3LYP/6-31G(d,p). The calculations of model potentials of intermolecular interaction of the molecules on the basis of formulas Lennard–Jones and Morse, allowed to account for changes in the length of hydrogen bonds depending on the number of water molecules participating in the formation of complexes.
Structural-dynamic models of 2,3-di-O-nytro-methyl-β-D-glucopyranoside and its H-complexes were constructed by density functional method using the functional B3LYP in the 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 spectrum of the 2,3-di-O-nytromethyl-β-D-glucopyranoside and ethanol complexes is presented in range 600–3700 cm–1.
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.
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.
Background and Objectives: Detonation nanodiamond (ND) is one of the most promising materials for targeted drug delivery – one of rapidly developing areas of modern chemistry, pharmacology and medicine. Wide possibilities of surface modification and advantageous dimensions make nanodiamonds very attractive objects for using in the drug delivery process. A number of studies have shown that therapeutic efficacy of drugs is enhanced and their toxicities may be attenuated with immobilization on the enriched ND. There are a lot of drug immobilization methods on ND surfacy.
