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Sabin JR, Varzatskii OA, Voloshin YZ, et al. Insight into the electronic structure, optical properties, and redox behavior of the hybrid phthalocyaninoclathrochelates from experimental and density functional theory approaches. Inorg Chem. 2012;51(15):8362-72doi: 10.1021/ic3008798.
Sabin, J. R., Varzatskii, O. A., Voloshin, Y. Z., Starikova, Z. A., Novikov, V. V., & Nemykin, V. N. (2012). Insight into the electronic structure, optical properties, and redox behavior of the hybrid phthalocyaninoclathrochelates from experimental and density functional theory approaches. Inorganic chemistry, 51(15), 8362-72. https://doi.org/10.1021/ic3008798
Sabin, Jared R, et al. "Insight into the electronic structure, optical properties, and redox behavior of the hybrid phthalocyaninoclathrochelates from experimental and density functional theory approaches." Inorganic chemistry vol. 51,15 (2012): 8362-72. doi: https://doi.org/10.1021/ic3008798
Sabin JR, Varzatskii OA, Voloshin YZ, Starikova ZA, Novikov VV, Nemykin VN. Insight into the electronic structure, optical properties, and redox behavior of the hybrid phthalocyaninoclathrochelates from experimental and density functional theory approaches. Inorg Chem. 2012 Aug 06;51(15):8362-72. doi: 10.1021/ic3008798. Epub 2012 Jul 16. PMID: 22800298.
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Inorg Chem. 2012 Aug 06;51(15):8362-72. doi: 10.1021/ic3008798. Epub 2012 Jul 16.

Insight into the electronic structure, optical properties, and redox behavior of the hybrid phthalocyaninoclathrochelates from experimental and density functional theory approaches.

Inorganic chemistry

Jared R Sabin, Oleg A Varzatskii, Yan Z Voloshin, Zoya A Starikova, Valentin V Novikov, Victor N Nemykin

Affiliations

  1. Department of Chemistry & Biochemistry, 1039 University Drive, University of Minnesota Duluth, Duluth, Minnesota 55812, United States.

PMID: 22800298 DOI: 10.1021/ic3008798

Abstract

An insight into the electronic structure of several hafnium(IV), zirconium(IV), and lutetium(III) phthalocyaninoclathrochelates has been discussed on the basis of experimental UV-vis, MCD, electro- and spectroelectrochemical data as well as density functional theory (DFT) and time-dependent DFT (TDDFT) calculations. On the basis of UV-vis and MCD spectroscopy as well as theoretical predictions, it was concluded that the electronic structure of the phthalocyninoclathrochelates can be described in the first approximation as a superposition of the weakly interacting phthalocyanine and clathrochelate substituents. Spectroelectrochemical data and DFT calculations clearly confirm that the highest occupied molecular orbital (HOMO) in all tested complexes is localized on the phthalocyanine ligand. X-ray crystallography on zirconium(IV) and earlier reported hafnium(IV) phthalocyaninoclathrochelate complexes revealed a slightly distorted phthalocyanine conformation with seven-coordinated metal center positioned ∼1 Å above macrocyclic cavity. The geometry of the encapsulated iron(II) ion in the clathrochelate fragment was found to be between trigonal-prismatic and trigonal-antiprismatic.

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