Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/25317
Title: Electronic structures and binding properties of chalcogenolate-bridged molecular wheels of ruthenium and osmium
Authors: Kan, Y
Tso, KCH
Chan, SLF 
Guan, X
Che, CM
Issue Date: 2013
Publisher: Royal Soc Chemistry
Source: New journal of chemistry, 2013, v. 37, no. 6, p. 1811-1816 How to cite?
Journal: New Journal of Chemistry 
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.
URI: http://hdl.handle.net/10397/25317
ISSN: 1144-0546
DOI: 10.1039/c3nj00150d
Appears in Collections:Journal/Magazine Article

Access
View full-text via PolyU eLinks SFX Query
Show full item record

SCOPUSTM   
Citations

1
Last Week
1
Last month
0
Citations as of Aug 14, 2017

WEB OF SCIENCETM
Citations

1
Last Week
0
Last month
0
Citations as of Aug 13, 2017

Page view(s)

34
Last Week
4
Last month
Checked on Aug 13, 2017

Google ScholarTM

Check

Altmetric



Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.