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Synthesis, Crystal Structure, Theoretical Study, and Luminescence Spectroscopy of A W/Cu/S Cluster with 1, 10‐Phenanthroline
Author(s) -
Chen Aihua,
Meng Suci,
Zhang Jinfang,
Zhang Chi
Publication year - 2014
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201400241
Subject(s) - triclinic crystal system , crystallography , density functional theory , chemistry , luminescence , infrared spectroscopy , phenanthroline , spectroscopy , single crystal , absorption spectroscopy , stacking , cluster (spacecraft) , crystal structure , fluorescence spectroscopy , time dependent density functional theory , fluorescence , materials science , computational chemistry , physics , optoelectronics , organic chemistry , quantum mechanics , computer science , programming language
The reaction of [NH 4 ] 2 WOS 3 with Cu(CH 3 CN) 4 ClO 4 and 1, 10‐phenanthroline(phen) in CH 2 Cl 2 afforded the butterfly‐shaped cluster {[WOS 3 Cu 2 (phen) 2 ] · CH 2 Cl 2 } ( 1 ), which was characterized by elemental analysis, single‐crystal X‐ray diffraction as well as IR and fluorescence spectroscopy. The complex crystallizes in the triclinic system with space group P $\bar{1}$ [ a = 8.3976(17) Å, b = 9.6771(19) Å, c = 18.460(4) Å, α = 89.94(3)°, β = 80.33(3)°, γ = 70.38(3)°, V = 1390.5(5) Å 3 , and Z = 2]. Single crystal X‐ray diffraction analysis reveals that complex 1 displays pairwise π–π stacking. Density functional theory and time‐dependent density functional theory calculations at the B3LYP/LanL2DZf+6‐31G* level were performed on complex 1 to rationalize its experimental absorption spectra. Fluorescence spectroscopy reveals that complex 1 exhibits luminescence in EtOH solution at room temperature.