DFT <i>vs</i>. TDDFT <i>vs</i>. TDA to simulate phosphorescence spectra of Pt- and Ir-based complexes
نویسندگان
چکیده
A quantum investigation of the optical (mainly luminescence) properties twelve transition metal complexes using DFT, TDDFT and TDA computations is presented. Unrestricted DFT outperform for investigated especially when an Ir centre present.
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ژورنال
عنوان ژورنال: Dalton Transactions
سال: 2021
ISSN: ['1477-9234', '1477-9226']
DOI: https://doi.org/10.1039/d0dt03614e