The international journal for inorganic, organometallic and bioinorganic chemistry
Impact Factor 3.806 48 Issues per Year Indexed in MEDLINE
Paper

Theoretical illumination of water-inserted structures of the CaMn4O5 cluster in the S2 and S3 states of oxygen-evolving complex of photosystem II: full geometry optimizations by B3LYP hybrid density functional

H. Isobe,*ab   M. Shoji,c   S. Yamanaka,d   Y. Umena,e   K. Kawakami,e   N. Kamiya,e   J.-R. Shenb and   K. Yamaguchi*af  
Show Affiliations
Hide Affiliations
*
Corresponding authors
a
Handairigaku Techno-Research (NPO), Toyonaka, Japan
E-mail: isobe@chem.sci.osaka-u.ac.jp
b
Graduate School of Natural Science and Technology/Faculty of Science, Okayama University, Okayama 700-8530, Japan
c
Center of Computational Sciences, Tsukuba University, Tsukuba, Japan
d
Graduate School of Science, Osaka University, Toyonaka, Japan
e
The OUC Advanced Research Institute for Natural Science and Technology (OCARNA), Osaka City University, 3-3-138 Sugimoto, Sumiyoshi, Japan
f
NanoScience Design Center, Osaka University, Toyonaka, Japan
E-mail: yama@chem.sci.osaka-u.ac.jp
Dalton Trans., 2012,41, 13727-13740

DOI: 10.1039/C2DT31420G
Received 30 Jun 2012, Accepted 21 Sep 2012
First published online 04 Oct 2012

This article is part of themed collection: Frontier and Perspectives in Molecule-Based Quantum Magnet
| | | | | | More
Please wait while Download options loads
Download Citation
 
 

Supplementary Info