Photophysical properties of the triangular [Au(HNCOH)]₃ complex and its dimer

Abstract

Radiative and non-radiative rate constants have been calculated for cyclic trinuclear gold(i) complexes within the Herzberg–Teller approximation.

Perhalophenyl Three-Coordinate Gold(I) Complexes as TADF Emitters: A Photophysical Study from Experimental and Computational Viewpoints

“…We obtained a k ISC (T 1 → S 0 ) ≪ 10 −3 s −1 when assuming that the phosphorescence time constant t is 76 μs, corresponding to a rate constant of 13 s −1 , and that the rate constant for internal conversion k IC (T 1 → S 0 ) is about 2 × 10 3 s −1 , which is typical for gold complexes. 34 Internal conversion can occur from the T 1 state to the singlet ground state, because the T 1 state is a spin-mixed state consisting of a mixture of singlet and triplet wave functions due to spin−orbit coupling as discussed in ref 35. Reversed intersystem crossing k RISC (T 1 → S 1 ) will then be the main intramolecular deactivation channel of the T 1 state.…”

First-principles calculations of anharmonic and deuteration effects on the photophysical properties of polyacenes and porphyrinoids

“…Recently, we have developed a first principle method for calculating IC k and ISC k , which has been successfully applied to a number of organic and organometallic molecules for which the experimental data were available [27,32].…”

A method for designing a novel class of gold-containing molecules

“…[9][10][11][12][13] The hexagonal polymorph of [Au 3 (MeNQCOMe) 3 ] in solution emits bright yellow light upon irradiation with near-UV light. 1,4,6,7,14 Previous studies have shown that the dimer has a large triplet quantum yield, 15 whereas the monomer does not exhibit phosphorescence, which suggests that the complex forms dimers also in solution.…”

“…The Au-Au distances in the excite-state dimers shrink significantly which leads to strong phosphorescence because the rate constants of intersystem crossing (ISC) and internal conversion (IC) from the triplet state of the dimers to the singlet ground state are very small. 15 We investigated the doubledecker dimers shown in Fig. 7 which exhibit prominent Au-Au interactions in addition to the van der Waals interactions between the triazine rings.…”

“…The excitation accumulates electron density between the two molecules suggesting that the dimers have interesting optical properties as also found for stacked trinuclear gold(I) carbeniate complexes. 1,6,7,14,15 The described procedure for designing gold-containing structures can also be applied to other graphyne-based carbon materials such as nanotubes and cages. [20][21][22] The structures of the gold-nanotube fragment shown in Fig.…”