Synthèse, caractérisation, étude théorique dans le cadre de la DFT de nouveaux composés hybrides organiques – inorganiques

Abstract

This work, consist to the study of the solid composition with dual character organicinorganic permits us to conclude the hybrid character of the given materials. This one appears in the structural organizations and the electronic properties observed. A part of this memory is about the preparation of new polyoxométallates by hydrothermal technic. We present three new compounds (TTF)8[Mo6O19]2(CH3CN), (C14H16N2)2 (C14H17N2)2(C14H18N2)[β-Mo8O26] and H[MoO3], exhibited a character semi-conductor confirmed by structural, spectroscopic and electro-chemical characterizations. To explain the electronic properties of different isopolyoxometalates. we have showed the correlation between the structural particularities of each one of isomers, and their electronic proprieties. The relation between the different values of the gap with the geometric structure observed was calculated by the functional of the density using GGA and LDA approximations.