Exploring the Optoelectronic and Charge Transfer Nature of Ferrocene Derivatives: A First-Principles Approach

Abstract

Optoelectronic and charge transfer properties of three ferrocene derivatives 4-(4-methoxybenzyl)-1-(1-ferrocenylethyl)thio-semicarbazone (1), 4-(2-fluorobenzyl)-1-(1-ferrocenylethyl)thiosemicarbazone (2) and 4-(3,4-dimethylphenyl)-1-(1-ferrocenylethyl)thiosemicarbazone (3) were probed by first-principles study. Density functional theory (DFT) was carried out to elucidate the structural and electronic properties. The B3LYP/6-31G**(LANL2DZ) level was adopted to shed light on the structural parameters and frontier molecular orbitals. The computed geometrical parameters are rationale to the X-ray crystallographic data. The intra-molecular charge transfer from ligand to metal was perceived in ferrocene derivatives. The absorption and emission spectra were computed employing time domain TD-B3LYP/6-31G** (LANL2DZ) level. The hole and electron transfer integrals were estimated to figure out the charge transfer nature in particular ferrocene derivatives. The larger electron transfer integral values are anticipating that these studied Compounds 1–3 might be better electron transfer materials. Moreover, the effect of electron activating groups (–CH₃ and –OCH₃) and electron deactivating group (-F) was studied on the transfer integrals, structural and electro-optical properties.