Density functional theory (DFT) based study of solvent effect on B10N11 and B10N11H7 (Gly)2 nano structures
Keywords:
Density functional theory (DFT), solvent effect, optimized molecule, nanocone, nuclear magnetic resonance (NMR) investigation, Gauge including atomic orbital (GIAO), drug deliveryAbstract
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
