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An Atomically Precise Au 10 Ag 2 Nanocluster with Red–Near‐IR Dual Emission
Author(s) -
Lei Zhen,
Guan ZongJie,
Pei XiaoLi,
Yuan ShangFu,
Wan XianKai,
Zhang JinYuan,
Wang QuanMing
Publication year - 2016
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.201602403
Subject(s) - crystallography , cluster (spacecraft) , density functional theory , single crystal , materials science , trigonal bipyramidal molecular geometry , phosphine , chemistry , crystal structure , computational chemistry , catalysis , biochemistry , computer science , programming language
A red–near‐IR dual‐emissive nanocluster with the composition [Au 10 Ag 2 (2‐py−C≡C) 3 (dppy) 6 ](BF 4 ) 5 ( 1 ; 2‐py−C≡C is 2‐pyridylethynyl, dppy=2‐pyridyldiphenylphosphine) has been synthesized. Single‐crystal X‐ray structural analysis reveals that 1 has a trigonal bipyramidal Au 10 Ag 2 core that contains a planar Au 4 (2‐py−C≡C) 3 unit sandwiched by two Au 3 Ag(dppy) 3 motifs. Cluster 1 shows intense red–NIR dual emission in solution. The visible emission originates from metal‐to‐ligand charge transfer (MLCT) from silver atoms to phosphine ligands in the Au 3 Ag(dppy) 3 motifs, and the intense NIR emission is associated with the participation of 2‐pyridylethynyl in the frontier orbitals of the cluster, which is confirmed by a time‐dependent density functional theory (TD‐DFT) calculation.