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Probing the mechanism of hypoxia selectivity of copper bis(thiosemicarbazonato) complexes: DFT calculation of redox potentials and absolute acidities in solution.

Abstract:

Density functional theory (DFT) calculations have been performed using the uB3LYP/6-31++G(d,p) model to calculate the solution phase one-electron reduction potentials (E(calc)) and absolute pKa values of a series of copper bis(thiosemicarbazonato) complexes. The effects of solvation in water and dimethylsulfoxide (DMSO) are incorporated as a self-consistent reaction field (SCRF) using the integral equation formalism polarisable continuum model (IEFPCM) and are found to be essential for quanti...

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Publication status:
Published

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Publisher copy:
10.1039/b512656h

Authors


Holland, JP More by this author
More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Inorganic Chemistry
Dilworth, JR More by this author
Journal:
Dalton transactions (Cambridge, England : 2003)
Issue:
6
Pages:
783-794
Publication date:
2006-02-05
DOI:
EISSN:
1477-9234
ISSN:
1477-9226
URN:
uuid:574f7004-bb07-4179-bf40-9304f37291f4
Source identifiers:
33367
Local pid:
pubs:33367

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