Theoretical direct evaluation of inter-dimer J values in BETS salts

Inter-dimer magnetic interactions (Jab(D)) between BETS donors in the κ-BETS2FeCl4 crystal were studied theoretically by using of ab initio MO and DFT methods. These interaction parameters can describe spin properties. In cluster of four BETS molecules with two holes, more accurate Jab(D) values were evaluated directly, though such Jab(D) values were already evaluated from inter-molecular magnetic interaction (Jab(M)) with the approximate equation Jab(D) = Jab(M)/2. In cluster of six molecules with three holes, competition of three antiferromagnetic interaction was discussed. Necessity of calculation under periodic condition and for surrounding cluster was introduced.

Graphical abstractInter-dimer magnetic interactions (Jab(D)) between BETS donors in the κ-BETS2FeCl4 crystal were studied theoretically by using of ab initio MO and DFT methods. These interaction parameters can describe spin properties. In cluster of four BETS molecules with two holes, more accurate Jab(D) values were evaluated directly, though such Jab(D) values were already evaluated from inter-molecular magnetic interaction (Jab(M)) with the approximate equation Jab(D) = Jab(M)/2. In cluster of six molecules with three holes, competition of three antiferromagnetic interaction was discussed. Necessity of calculation under periodic condition and for surrounding cluster was introduced.Figure optionsDownload full-size imageDownload as PowerPoint slide