NMR Shielding and thermodynamic density functional theory (DFT) studies of solvent effect on B10N11H7(Ala)2 Nano Cone

Abstract

B3LYP/3-21G density functional theory (DFT) are carried out on the structure and stability of B10N11H7(Ala)2 in bulk and different solvent medium, using Gaussian 98 package of program. NMR parameters and thermodynamic properties were calculated to obtain stability and solvent effect. It was found that computationally efficient solvent modeling is possible to find better results and also molecular structure of B10N11H7(Ala)2. The results show that, because of high stability of B10N11 nanocone, it can be the best candidate and much favorable in biological systems and drug delivery. Key words: Solvent effect, density functional theory (DFT), NMR parameters, B10N11H7(Ala)2, nanocone, thermodynamic properties.