Synthesis, Structure, Fluorescence, and Theoretical Studies of CuCl(2,2′-Bipyridine)₂·3.5H₂O

Abstract

A cuprous compound CuCl(2,2′-bipyridine)₂·3.5H₂O (1) has been prepared through a hydrothermal reaction and structurally characterized by single crystal X-ray diffraction. The crystal structure analysis revealed that compound 1 is characterized by an isolated structure, based on CuCl(2,2′-bipyridine)₂ moieties and lattice water molecules. The Cu⁺ ion coordinates to four nitrogen ions of two 2,2′-bipyridine molecules and one terminal chloride ion. Photoluminescent study displays that compound 1 has strong and broad emission bands, in combination with the molecular orbital (MO) calculation of 1, lead us to conclude that the emissions originate from ligand-to-ligand charge transfer (LLCT) transition.

Keywords:

• cuprous
• photoluminescence
• hydrothermal
• TDDFT

Supplementary Material

Crystallographic data for the structure reported in this paper have been deposited with the Cambridge Crystallographic Data Centre as supplementary publication no. CCDC 946056. Copies of the data can be obtained free of charge on application to CCDC, 12 Union Road, Cambridge CB2 1EZ, UK (fax: [phone]; e-mail: [email protected]).

Additional information

Funding

This work was supported by the National Science and Technology Support Program of the Ministry of Science and Technology of P R China (No. 2012BAC11B01), the Natural Science Foundation of Jiangxi Province (No. 2009GZH0063) and the Provincial Education Department of Jiangxi (No. GJJ09330).