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Strongly Phosphorescent Neutral Rhenium(I) Isocyanoborato Complexes: Synthesis, Characterization, and Photophysical, Electrochemical, and Computational Studies
Author(s) -
Chu WingKin,
Wei XiGuang,
Yiu ShekMan,
Ko ChiChiu,
Lau KaiChung
Publication year - 2015
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201405291
Subject(s) - rhenium , diimine , phosphorescence , chemistry , electrochemistry , dichloromethane , crystallography , steric effects , photochemistry , homo/lumo , crystal structure , molecule , stereochemistry , inorganic chemistry , organic chemistry , electrode , catalysis , fluorescence , physics , quantum mechanics , solvent
A new series of neutral isocyanoborato rhenium(I) diimine complexes [Re(CO) 3 (N^N)(CNBR 3 )], where N^N=bpy, 4,4′‐Me 2 bpy, phen, 4,7‐Me 2 phen, 2,9‐Me 2 phen, 3,4,7,8‐Me 4 phen; R=C 6 F 5 , C 6 H 5 , Cl, 4‐ClC 6 H 4 , 3,5‐(CF 3 ) 2 C 6 H 3 , with various isocyanoborate and diimine ligands of diverse electronic and steric nature have been synthesized and characterized. The X‐ray crystal structures of six complexes have also been determined. These complexes displayed intense bluish green to yellow phosphorescence at room temperature in dichloromethane solution. The photophysical and electrochemical properties of these complexes had been investigated. To elucidate the electronic structures and transitions of these complexes, DFT and TD‐DFT calculations have been performed, which revealed that the lowest‐energy electronic transition associated with these complexes originates from a mixture of MLCT [dπ(Re)→π*(N^N)] and LLCT [π(CNBR 3 )→π*(N^N)] transitions.