Metallocene-Naphthalimide Derivatives: The Effect of Geometry, DFT Methodology, and Transition Metals on Absorption Spectra.

ABSTRACT: In the present paper, the photophysical properties of metallocene-4-amino-1,8-naphthalimide-piperazine molecules (1-M²⁺), as well as their oxidized and protonated derivatives (1-M³⁺, 1-M²⁺-H⁺, and 1-M³⁺-H⁺), where M = Fe, Co, and Ni, were studied via DFT and TD-DFT, employing three functionals, i.e., PBE0, TPSSh, and wB97XD. The effect of the substitution of the transition metal M on their oxidation state, and/or the protonation of the molecules, was investigated. The present calculated systems have not been investigated before and, except for the data regarding their photophysical properties, the present study provides important information regarding the effect of geometry and of DFT methodology

SUBMITTER: Tzeliou CE 

PROVIDER: S-EPMC10146125 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature