International Journal of Diseases and Disorders

International Journal of Diseases and Disorders ISSN 2329-9835 Vol. 6 (3), pp. 001-014, March, 2018. © International Scholars Journals

Full Length Research Paper

Density functional theory (DFT) based study of solvent effect on B10N11 and B10N11H7 (Gly)2 nano structures

M. Monajjemi1*, S. Mohajeri1 and F. Mollaamin2

1Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran.

2Department of Chemistry, Qom Branch, Islamic Azad University, Qom, Iran.

Accepted 15 July, 2017

Abstract

In this present work, all calculations were carried out with the Gaussian 98 program based on density functional theory (DFT) at B3LYP/3-21G level of theory. Then stability and grand state of B10N11 and B10N11H7 (Gly)2 nanocones in bulk and different solvents were investigated. It is clear that solvent effects were reviewed with concentration on quantitative values of Gibbs free energy, enthalpy, internal energy and dipole moment in the spread of solvents around these two nano structures and temperature effect was studied on the stability of these novel structures in the same solvents. Furthermore we compared the results of gas phase and different solvents when surrounding these two nano structures. In this work, NMR shielding parameters were calculated based on each atom to recognize active sites in these two systems. The results showed that because of high stability of B10N11 and B10N11H7 (Gly)2, these novel structures could be the best candidates and most favorable in biological systems and drug delivery.

Key words: Density functional theory (DFT), solvent effect, optimized molecule, nanocone, nuclear magnetic resonance (NMR) investigation, Gauge including atomic orbital (GIAO), drug delivery.