hydrogen bond

Intermolecular Interaction in Two-component Compounds of Nanodiamonds and Doxorubicin

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.

Angarmonic Shift of Lines in Modelling Calculations of Vibrational Spectra for Carbonic Acid Dimer with Hydrogen Bond

Authors: El’kin M. D., Babkov L. M.

Using by DFT/B3LYP methods scheme of value for angarmonic shift of vibrational lines in carbonic acid monomer and dimmer is described.

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.

Model Potentials of Intermolecular Interaction Pyridine, Skatole and Pyrrole with Water

Authors: Ten G. N., Kadrov D. M., Baranov V. I.

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.