Open AccessGlobal reactivity Indices and Electron Localization Function calculations in the formation of boron nitride molecule
Author(s) -
Ahmed El Hadki,
Rabia Tazi,
Hamza El Hadki,
N. Komiha,
A. Zrineh,
Oum Keltoum Kabbaj
Publication year - 2020
Publication title -
mediterranean journal of chemistry
Language(s) - English
Resource type - Journals
ISSN - 2028-3997
DOI - 10.13171/mjc107020071343aeh
Subject(s) - chemistry , boric acid , reactivity (psychology) , boron , graphene , hexagonal boron nitride , boron nitride , diamond , electron localization function , molecule , crystallography , population , density functional theory , computational chemistry , electron , nanotechnology , organic chemistry , materials science , quantum mechanics , physics , demography , pathology , sociology , medicine , alternative medicine
The present study focuses on topological analysis of electron density population, structural and thermodynamic properties involved in the reaction between Boric Acid (H 3 BO 3 ) and Ammonia (NH 3 ) in the synthesis of boron nitride (BN) used in cancer therapy medication and biomedical applications. The compound above has similar properties to carbonaceous materials. Indeed, it exists mainly in the two cubic and hexagonal forms, which are respectively identical to diamond and graphene surfaces. DFT/ M06-2X/aug-cc-pVDZ calculations were performed to determine global reactivity indices and the reaction process that operates via three transition states. ELF function has been achieved to describe the evolution of forming bonds along the IRC path.