Understanding the luminescence properties of Cu(i) complexes: a quantum chemical perusal

Abstract

Electronic structures and excited-state properties of Cu(I) complexes with varying coordination numbers have been investigated by means of advanced quantum chemical methods. The computational protocol employs density functional-based methods for...

TADF: Enabling luminescent copper(i) coordination compounds for light-emitting electrochemical cells

“…The PL properties suggest that this and related trinuclear species may find applications in lighting devices, but no relevant OLED data are yet available. The metallopolymer [41][BF 4 ] 2n was prepared by condensation of [3,3'-bipyridine]-6,6'-dicarbaldehyde and 1,1'biphenyl-4,4'-diamine in the presence of Cu(BF 4 ) 2 and POP. A DMF solution of the polymer gave an emission with  max em (PL) = 780 nm, but after heating at 160 o C, a yellow gel formed for which  max em (PL) = 580 nm; cooling reversed the sol-gel transition.…”

“…One pertinent conclusion relevant to two-coordinate (linear) complexes is that only species with S 1 and T 1 states with LLCT character have sufficiently small values of E ST to facilitate TADF. Complexes in which MLCT character predominates in the S 1 and T 1 excited states tend to decay by phosphorescence 41. Four-coordinate copperIn this final section dealing with NHC-containing Cu-iTMCs, we focus on four-coordinate [Cu(POP)(NHC)] + complexes, in which the NHC ligand carries a substituent which acts as an N-donor (Scheme 17).…”

Intersystem crossing processes in the 2CzPN emitter: a DFT/MRCI study including vibrational spin–orbit interactions

“…To this end, we carried out extensive hybrid density functional theory/multireference interaction (DFT/MRCI) calculations. The DFT/MRCI method 37,38 has been largely used in our laboratory for getting mechanistic insights into (R)ISC of organic 39 and inorganic 40,41 compounds. Furthermore, we give a detailed overview on the (R)ISC efficiencies and their implications for TADF emission.…”

The Quest to Simulate Excited-State Dynamics of Transition Metal Complexes

“… 266 − 272 Due to the selection of a reference geometry where the intersystem crossing is to occur and the assumption that the system resides in an initial state at the beginning of the intersystem crossing process, these static approaches are limited in the processes that they are able to describe. Thus, most of the applications 266 − 269 focus on the intersystem crossing connecting the lowest-excited singlet and triplet states S 1 and T 1 , while few others 270 , 271 also take into account the T 2 state. A different strategy was adopted in ref ( 272 ), where intersystem crossing rates were calculated for a network of several singlet, triplet, and quintet states of an iron(II) complex.…”