Theoretical Study of stereoelectronic effects of Boron Nitride Nanotubes in interaction with 7-hydroxy phenothiyazine 3-one sulphure dye by electron density functional theory

Document Type: Research Paper

Abstract

In this study interaction of phenothiazine sulfur dye with (5, 5) armchair open-end boron nitride nanotubes (BNNTs) in interaction (with a length of 7 Å) was investigated. The impacts of the estereoelectronic effect associated with donor-acceptor electron delocalizations, dipole-dipole interactions and total steric exchange energies on the structural and electronic properties and reactivity of semiconductors of (5, 5) armchair open-end boron nitride nanotube (BNNT) in interaction with 7-hydroxy phenothiyazine 3-one sulphure dye was studied based on the Density Functional Theory (DFT) calculations by using the B3LYP/6-31G* level of theory in gas phase and water solution. Delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by NBO (natural bond orbital) analysis. These methods are used as a tool to determine structural characterization BNNTs during the adsorption reactions in the gas phase. In order to investigate of conductivity and electronic properties of (5, 5) open-end boron nitride nanotube (BNNT) in the reaction with 7-hydroxy phenothiyazine 3-one sulphure dye, the thermodynamic functions, the total electronic energy, dipole moment, orbital energies, charge density, density of state (DOS), LUMO-HOMO energy bond gaps, Adsorption energies (EAd) were calculated. The calculated LUMO-HOMO energy bond gap show that charge density transfer occurs within the molecules and the semi-conductivity of BNNTs could be justified.

Keywords