Document Detail

Binding of cerium monoxide to annulenes and buckybowls.
MedLine Citation:
PMID:  23014948     Owner:  NLM     Status:  Publisher    
The structural, electronic, bonding and magnetotropic properties of inclusion compounds formed upon interaction of cerium monoxide, CeO, with buckybowls (quadrannulene, C(31)H(16), corannulene, C(20)H(10) and sumanene, C(21)H(12)) have been investigated by DFT calculations. For the sake of comparison the structural, electronic, bonding and magnetotropic spectroscopic properties of related annulenes (cyclobutadiene, C(4)H(4), benzene, C(6)H(6) and cyclooctatetraene, C(8)H(8)) have also been investigated at the same level of theory. The metal-ligand bonding was characterized by Natural Bond Orbital (NBO) analysis. Despite the weak covalent interactions involving ππ*, δπ* and φπ* interactions in some adducts the larger part of the interaction energy is due to electrostatic and dispersion forces. The effect of the adduct formation on the structural and magnetotropic properties of the coordinated buckybowls and annulenes has also been explored by employing electronic structure computational techniques.
Athanassios C Tsipis
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-9-27
Journal Detail:
Title:  Physical chemistry chemical physics : PCCP     Volume:  -     ISSN:  1463-9084     ISO Abbreviation:  Phys Chem Chem Phys     Publication Date:  2012 Sep 
Date Detail:
Created Date:  2012-9-27     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  100888160     Medline TA:  Phys Chem Chem Phys     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Laboratory of Inorganic and General Chemistry, Department of Chemistry, University of Ioannina, 451 10 Ioannina, Greece.
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