Cite this article as:

Bokarev A. N., Plastun I. L., Agandeeva K. E. Influence of the Hydrogen Bond on the IR-spectrum and Structure of Molecular Complex of Diamond Nanoparticles and DNA Bases. Izvestiya of Saratov University. New series. Series Physics, 2016, vol. 16, iss. 4, pp. 218-227. DOI:

539.194; 539.196.3

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


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. In present time diamond-like nanoparticles are increasingly used in various fields of science and technology so investigations in that field of nanoparticle science is actual. In particular, active development of nanoparticles as adsorbents, biomarkers, drug delivery vehicles and in other biomedical applications can be clearly seen. Materials and Methods: Adenine-thymine-carboxylated adamantane complex spectra and optimization were obtained by numerical simulation using the Gaussian software. Obtained data meets experimental results well. Results: Intermolecular interactions and hydrogen bonding structure in the obtained molecular complex were examined. Possibilities of interaction of diamond nanoparticles with DNA at the molecular level were considered.


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