Theoretical Study of the Structural, Optoelectronic, and Reactivity Properties of N-[5′-Methyl-3′-Isoxasolyl]-N-[(E)-1-(-2-)]Methylidene] Amine and Some of Its Fe2+, Co2+, Ni2+, Cu2+, and Zn2+ Complexes for OLED and OFET Applications

Herein, we report the structural, electronic, and charge transfer properties of N-[5′-methyl-3′-isoxasolyl]-N-[(E)-1-(-2-thiophene)] methylidene] amine (L) its Fe2+, Co2+, Ni2+, Cu2+, Zn2+ complexes (dubbed A, B, C, D, E, respectively) using density functional theory (DFT). All molecules investigated were optimized at BP86/def2-TZVP/RI level theory. Single point energy calculations carried out M06-D3ZERO/def2-TZVP/RIJCOSX Reorganization energies hole electron (λh λe) mobilities (μe μh) have been computed reported. The λe λh values vary in order D > E A B C L respectively, while μe μh respectively. (39.5401 cm2·V−1S−1) (366.4740 cm2·V−1s−1) is remarkably large, suggesting their application organic light-emitting diode (OLED) field-effect transistor (OFET) technologies. Electron excitation analysis based on time-dependent (TD)-DFT revealed that excitations may significantly affect mobilities. Based mobility results, are outstanding promising for manufacture hole-transport precursor materials construction OLED OFET devices as compared to L. results also show all interestingly higher third-order NLO activity than those para-nitroaniline, a prototypical molecule.