Essai d'interprétation du spectre R. P. E. du complexe de transfert de charge chloranile-para-phénylène diamine

Abstract

2014 Pour interpréter les résultats expérimentaux obtenus par R. P. E. [1] sur le complexe de transfert de charge chloranile-para-phénylène diamine, nous proposons un modèle susceptible de rendre compte de l'existence de l'état singulet et de l'état triplet thermiquement accessible, ainsi que de la très forte anisotropie du facteur g. L'existence pour le complexe de deux sous-réseaux mutuellement imbriqués nous a suggéré l'emploi d'un système de fonctions d'onde particulières : les orbitales alternantes. L'accord de la théorie proposée avec l'expérience est bon, sauf pour g, ce qui peut d'ailleurs s'expliquer par le caractère très grossier des approximations faites. Abstract. 2014 In order to explain the results of the E. P. R. experiments made on the chargetransfer chloranil-para-phenylene diamine complex, we give a theoretical scheme able to take into account the existence of a singlet and a thermically reachable triplet state, as well as the strong anisotropy of g factor. The existence of two alternant sublattices has suggested us to use particular wave functions, namely alternant orbitals. The theory we présent is in good agreement with experiments, except for g, which, moreover, can be explained from the very rough character of the approximations we have made.

Alternant molecular orbitals (amo's) for some organic semiconductors: Ion radical salts from 7, 7, 8, 8‐tetracyanoquinodimethane (TCNQ) and chloranil/ para‐phenylenediamine (PDC) charge transfer complex

“…This is not exactly the same thing as what Lowdin calls the deformation potential ( w ( r ) in Refs. [8] and [25]). …”

“…This remark is the starting point of the development of the well-known X a method [ 11 1 and Lowdin's AMO'S [ 121. We refer to Pauncz [ 131 for a review of the method, to Calais [ 141 for applications to the solid state, and to our previous papers for adaptation to organic linear semiconductors [8,15,161.…”

“…T o check the investigations and the efficiency of the method, we have included in our treatment an organic semiconductor of another type, namely the PDC charge transfer complex. Obviously, it is still a linear antiferromagnet [7] and has a structure quite similar to T C N Q salts with intermediate conductivity [ 8 ] .…”