Issue 6, 2013
From the journal:

New Journal of Chemistry

Electronic structures and binding properties of chalcogenolate-bridged molecular wheels of ruthenium and osmium†

YuHe Kan,ab   Ken Chi-Hang Tso,b   Sharon Lai-Fung Chan,*c   Xiangguo Guanb  and  Chi-Ming Che*b  

* Corresponding authors

a Jiangsu Province Key Laboratory for Chemistry of Low-Dimensional Materials, School of Chemistry and Chemical Engineering, Huaiyin Normal University, Huai'an, Jiangsu, China

b State Key Laboratory of Synthetic Chemistry, Institute of Molecular Functional Materials, and Department of Chemistry, The University of Hong Kong, Pokfulam Road, Hong Kong, China
E-mail: cmche@hku.hk
Fax: +852 2915 5176
Tel: +852 2859 2154

c Department of Applied Biology & Chemical Technology, The Hong Kong Polytechnic University, Hung Hom, Hong Kong, China
E-mail: sharonlf.chan@polyu.edu.hk
Fax: +852 2364 9932
Tel: +852 3400 8677

Abstract

We present here a Density Functional Theory (DFT) study on the electronic structures and binding properties of chalcogenolate-bridged molecular wheels of ruthenium and osmium [M(ER)2(CO)2]n (M = Ru or Os, E = S or Se, R = alkyl or aryl group, and n = 6 or 8). Both the electronic structures and absorption properties of [M(ER)2(CO)2]n wheels are only slightly perturbed by the metal ion and the organochalcogenolate ligand. Replacement of CO by pyridine reduces the HOMO–LUMO energy gap from 2.68 eV to 1.01 eV based on PBE/def2-SVP calculations. The binding properties of [M(ER)2(CO)2]n towards small molecules and alkali metal ions have also been examined by DFT calculations.

Graphical abstract: Electronic structures and binding properties of chalcogenolate-bridged molecular wheels of ruthenium and osmium

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Article information

DOI
https://doi.org/10.1039/C3NJ00150D
Article type
Paper
Submitted
07 Feb 2013
Accepted
15 Apr 2013
First published
16 Apr 2013

New J. Chem., 2013,37, 1811-1816

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Electronic structures and binding properties of chalcogenolate-bridged molecular wheels of ruthenium and osmium

Y. Kan, K. C. Tso, S. L. Chan, X. Guan and C. Che, New J. Chem., 2013, 37, 1811 DOI: 10.1039/C3NJ00150D

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