Universität zu Köln

Cao, Xiaoyan ORCID: 0000-0002-3438-575X, Heinz, Norah, Zhang, Jun and Dolg, Michael ORCID: 0000-0002-0538-0837 (2017). The first water coordination sphere of lanthanide(III) motexafins (Ln-Motex(2+), Ln = La, Gd, Lu) and its effects on structures, reduction potentials and UV-vis absorption spectra. Theoretical studies. Phys. Chem. Chem. Phys., 19 (30). S. 20160 - 20172. CAMBRIDGE: ROYAL SOC CHEMISTRY. ISSN 1463-9084

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Abstract

Density functional calculations have been performed to study selected hydrated lanthanide(III) motexafins (Ln-Motex(2+), Ln = La, Gd, Lu) by using energy-consistent 4f-in-core lanthanide pseudopotentials to include the major relativistic effects due to the heavy metals. The maximum number (n) of water molecules bound strongly to [Ln-Motex](2+) (Ln = La, Gd, Lu) was determined to be 6 by calculating the change of the Gibbs energies for the reactions [Ln-Motex(H2O)(n)](2+) + H2O -> [Ln-Motex(H2O)(n+1)](2+). The number of water molecules coordinated directly to Ln(3+) was found to be 3 for La, and 2 for Gd and Lu. The explicit treatment of the tightly bound water molecules in [Ln-Motex(H2O)(6)](2+) in combination with the COSMO solvation model yielded calculated reduction potentials and UV-vis absorption spectra in good agreement with available experimental data.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Cao, Xiaoyan UNSPECIFIED orcid.org/0000-0002-3438-575X UNSPECIFIED Heinz, Norah UNSPECIFIED UNSPECIFIED UNSPECIFIED Zhang, Jun UNSPECIFIED UNSPECIFIED UNSPECIFIED Dolg, Michael UNSPECIFIED orcid.org/0000-0002-0538-0837 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-221796
DOI:	10.1039/c7cp02861j
Journal or Publication Title:	Phys. Chem. Chem. Phys.
Volume:	19
Number:	30
Page Range:	S. 20160 - 20172
Date:	2017
Publisher:	ROYAL SOC CHEMISTRY
Place of Publication:	CAMBRIDGE
ISSN:	1463-9084
Language:	English
Faculty:	Faculty of Mathematics and Natural Sciences
Divisions:	Faculty of Mathematics and Natural Sciences > Department of Chemistry > Institute of Theoretical Chemistry
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language DENSITY-FUNCTIONAL THEORY; BEE COLONY ALGORITHM; RARE-EARTH-ELEMENTS; VALENCE BASIS-SETS; PHOTODYNAMIC THERAPY; GLOBAL OPTIMIZATION; CORRELATION-ENERGY; REDOX POTENTIALS; LIGHT-ABSORPTION; PSEUDOPOTENTIALS Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/22179