ic5b00215_si_001.pdf (591.01 kB)
A Study on the Effect of Dianionic Tridentate Ligands on the Radiative and Nonradiative Processes for Gold(III) Alkynyl Systems by a Computational Approach
journal contribution
posted on 2015-04-06, 00:00 authored by Elizabeth
Suk-Hang Lam, Wai Han Lam, Vivian Wing-Wah YamGold(III) alkynyl complexes with dianionic tridentate pincer ligands
have received growing attention recently because of their rich luminescence
behavior and their potential applications in areas such as optoelectronics
and sensors. In this study, density functional theory (DFT) and time-dependent
DFT (TDDFT) calculations have been performed to investigate the radiative
and nonradiative processes for the gold(III) alkynyl complexes with
different dianionic tridentate ligands, [Au(C^N^C)(CCC6H5)] (1; C^N^C = 2,6-diphenylpyridine),
[Au(C(Np)^N^C(Np))(CCC6H5)] [2; C(Np)^N^C(Np) = 2,6-di(2-naphthyl)pyridine], [Au(N^N^N)(CCC6H5)] [3; N^N^N = 2,6-bis(benzimidazol-2′-yl)pyridine],
and [Au(C^C^N)(CCC6H5)] [4; C^C^N = 3-(2-pyridyl)biphenyl]. It has been found that the electronic
properties of the tridentate ligand could have a significant impact
on the radiative and nonradiative processes. This study provides an
in-depth understanding on the effect of the dianionic pincer ligands
on the different photophysical behaviors among the gold(III) alkynyl
complexes and crucial information for the future design of gold(III)
complexes in various applications.