16 research outputs found
Pseudoclathrochelate n-hexadecylboron-capped metal(II) tris-pyrazoloximates: synthesis, X-ray structure, spectral and magnetic characteristics
No full textCCDC 1016990: Experimental Crystal Structure Determination
No full textRelated Article: Valentin V. Novikov, Alexander A. Pavlov, Yulia V. Nelyubina, Marie-Emmanuelle Boulon, Oleg A. Varzatskii, Yan Z. Voloshin, Richard E.P. Winpenny|2015|J.Am.Chem.Soc.|137|9792|doi:10.1021/jacs.5b0573
CCDC 1016991: Experimental Crystal Structure Determination
No full textRelated Article: Valentin V. Novikov, Alexander A. Pavlov, Yulia V. Nelyubina, Marie-Emmanuelle Boulon, Oleg A. Varzatskii, Yan Z. Voloshin, Richard E.P. Winpenny|2015|J.Am.Chem.Soc.|137|9792|doi:10.1021/jacs.5b0573
CCDC 1016989: Experimental Crystal Structure Determination
No full textRelated Article: Valentin V. Novikov, Alexander A. Pavlov, Yulia V. Nelyubina, Marie-Emmanuelle Boulon, Oleg A. Varzatskii, Yan Z. Voloshin, Richard E.P. Winpenny|2015|J.Am.Chem.Soc.|137|9792|doi:10.1021/jacs.5b0573
CCDC 1016988: Experimental Crystal Structure Determination
No full textRelated Article: Valentin V. Novikov, Alexander A. Pavlov, Yulia V. Nelyubina, Marie-Emmanuelle Boulon, Oleg A. Varzatskii, Yan Z. Voloshin, Richard E.P. Winpenny|2015|J.Am.Chem.Soc.|137|9792|doi:10.1021/jacs.5b0573
Insight into the Electronic Structure, Optical Properties, And Redox Behavior of the Hybrid Phthalocyaninoclathrochelates from Experimental and Density Functional Theory Approaches
No full textAn insight into the electronic structure of several hafniumÂ(IV),
zirconiumÂ(IV), and lutetiumÂ(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
zirconiumÂ(IV) and earlier reported hafniumÂ(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 ironÂ(II) ion
in the clathrochelate fragment was found to be between trigonal-prismatic
and trigonal-antiprismatic
Triribbed-Functionalized Clathrochelate Iron(II) Dioximates as a New and Promising Tool To Obtain Polynucleating and Polynuclear Compounds with Improved Properties
No full textSynthesis and X-ray structure of methyl esters of the dicarboxyphenylsulfide iron(II) clathrochelates
No full textApically linked iron(ii) α-dioximate and α-oximehydrazonate bis-clathrochelates: synthesis, structure and electrocatalytic properties
No full textInsight into the Electronic Structure, Optical Properties, And Redox Behavior of the Hybrid Phthalocyaninoclathrochelates from Experimental and Density Functional Theory Approaches
No full textAn insight into the electronic structure of several hafniumÂ(IV),
zirconiumÂ(IV), and lutetiumÂ(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
zirconiumÂ(IV) and earlier reported hafniumÂ(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 ironÂ(II) ion
in the clathrochelate fragment was found to be between trigonal-prismatic
and trigonal-antiprismatic
