Theoretical and experimental study on the electrical properties of some 1,3,4-triazole derivatives

For the first time we propose, in this paper, a quantum model of electrical conductivity of an ylide molecular system. The one-electron transfer energy DEt calculated by PM3 and DFT methods has been used as a quantitative appropriate parameter. The experimental conductivity measurements have been performed in a general assembly involving an impedance analyser HP 4284A on five materials: 1-phenyl 1,3,4-triazole A, triazolium salt BþBr2, triazolium ylide Cþ 2 , and the mixtures Cþ 2 þ A and Cþ 2 þ BþBr2 in solid state as pastilles. A good correlation has been observed, between theoretical and experimental results, which recommend the mixture Cþ 2 þ BþBr2 as more conductive material. q 2004 Elsevier B.V. All rights reserved