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Luminescence properties and optimized structural conformations of the S 0 , S 1 and T 1 states of a tetranuclear formamidinate complex based on Au I and Ag I metal ions
Author(s) -
Hsu Wayne
Publication year - 2019
Publication title -
acta crystallographica section c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.304
H-Index - 17
ISSN - 2053-2296
DOI - 10.1107/s2053229619008581
Subject(s) - excited state , chemistry , metal , luminescence , crystallography , excitation , density functional theory , ground state , ligand (biochemistry) , ion , atomic physics , computational chemistry , materials science , physics , biochemistry , optoelectronics , organic chemistry , receptor , quantum mechanics
N , N ′‐Bis(pyridin‐4‐yl)formamidine (4‐pyfH) was reacted with Au I and Ag I metal salts to form a novel tetranuclear complex, tetrakis[μ‐ N , N ′‐bis(pyridin‐4‐yl)formamidinato]digold(I)disilver(I), [Ag 2 Au 2 (C 11 H 9 N 4 ) 2 ] or [Au x Ag 4– x (4‐pyf) 4 ] ( x = 0–4), 1 , which is supported by its metallophilicity. Due to the potential permutation of the coordinated metal ions, six different canonical structures of 1 can be obtained. Complex 1 shows an emission at 501 nm upon excitation at 375 nm in the solid state and an emission at 438 nm upon excitation at 304 nm when dispersed in methanol. Time‐dependent density functional theory (TD‐DFT) calculations confirmed that these emissions can be ascribed to metal‐to‐ligand charge transfer (MLCT) processes. Moreover, the calculations of the optimized structural conformations of the S 0 ground state, and the S 1 and T 1 excited states are discussed and suggest a distorted planar conformation for the tetranuclear Au 2 Ag 2 complex.