meso-Expanded Co(III)corroles through Suzuki-Miyaura couplings: Synthesis and tunable electrocatalytic hydrogen evolutions and oxygen reductions

2021 ◽  
pp. A-I
Author(s):  
Xifeng Zhang ◽  
Wenwu Guo ◽  
Weihua Zhu ◽  
Xu Liang
Keyword(s):  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Structural Characterization ◽  
Coupling Reactions ◽  
Structure Property ◽  
Electrochemical Catalysis ◽  
Oxygen Reduction Reactions ◽  
Structure Property Relationships ◽  
Hydrogen Evolution Reactions ◽  
Positional Isomerism

In this study, four meso-expanded Co(III)corroles at meta-positions through Suzuki–Miyaura coupling reactions and their structural characterization are successfully accomplished and reported. An analysis of the structure–property relationships by spectroscopy, electrochemistry and electrochemical catalysis demonstrate how the positional isomerism influence the electronic structure and their catalytic behaviors of hydrogen evolution reactions (HERs) and oxygen reduction reactions (ORRs).

Push-pull type Co(III)corroles: Synthesis, electronic structure and electrochemical catalysis

2021 ◽  
pp. A-I
Author(s):  
Yingjie Niu ◽  
Weihua Zhu ◽  
John Mack ◽  
Nadine Dubazana ◽  
Tebello Nyokong ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Electrochemical Properties ◽  
Rational Design ◽  
Structure Property ◽  
Electrochemical Catalysis ◽  
Highly Efficient ◽  
Structure Property Relationships ◽  
Td Dft ◽  
Push And Pull

The rational design and preparation of three A2B type Co(III)triarylcorroles with push- and pull-substituents are reported. The structure-property relationships were identified by comparing their optically spectroscopic and electrochemical properties to trends predicted in DFT and TD-DFT calculations. The results demonstrate that the Co(III)triarylcorroles are highly efficient catalysts for electrocatalyzed hydrogen evolutions (HERs) and oxygen reductions (ORRs), and that their reactivity can be modulated by changing the meso-B-substituent of the Co(III)Corroles.

Crystal and electronic structure of the new ternary phosphide Ho5Pd19P12

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Olha Zhak ◽  
Oksana Karychort ◽  
Volodymyr Babizhetskyy ◽  
Chong Zheng
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Structure Property ◽  
X Ray Diffraction ◽  
Structure Property Relationships ◽  
Metallic Bonding ◽  
Crystal And Electronic Structure ◽  
Insight Into

Abstract The title compound was prepared from the pure elements by sintering. The crystal structure was investigated by means of powder X-ray diffraction data. Ho5Pd19P12 exhibits the hexagonal Ho5Ni19P12-type structure with space group P 6 ‾ 2 m $P‾{6}2m$ , a = 13.1342(2), c = 3.9839(1) Å, R I = 0.060, R p = 0.080. The crystal structure can be described as a combination of two types of the structural units, [HoPd6P3] and [Ho3Pd10P6], respectively, mutually displaced by 1/2 along the crystallographic c axis. Quantum chemical calculations have been performed to analyze the electronic structure and provide deeper insight into the structure-property relationships. The results of the quantum chemical calculations indicate that the material features metallic bonding between Ho and Pd and covalent bonding between Pd and P.

The post-functionalization of Co(iii)PPh3 triarylcorroles through Suzuki–Miyaura couplings and their tunable electrochemically-catalyzed hydrogen evolution and oxygen reduction

2020 ◽  
Vol 49 (10) ◽  
pp. 3326-3332
Author(s):  
Xu Liang ◽  
Yuanyuan Qiu ◽  
Xifeng Zhang ◽  
Weihua Zhu
Keyword(s):  
Oxygen Reduction ◽  
Hydrogen Evolution ◽  
Structural Characterization ◽  
Coupling Reactions ◽  
Post Functionalization

The post-functionalization of six novel symmetric and asymmetric meso-expanded Co(iii) corroles through Suzuki–Miyaura coupling reactions has been successfully accomplished and is reported along with their structural characterization.

An Overview of Conjugated Polymers in their Insulating Forms

1992 ◽  
Vol 247 ◽  
Author(s):  
Daniel J. Sandman
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Conjugated Polymers ◽  
Single Crystals ◽  
Optical Spectroscopy ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Device Applications ◽  
Linear Optical Properties ◽  
Linear Optical

ABSTRACTA brief overview is presented of the electrical and linear optical properties of conjugated polymers in their electrically insulating forms. Topics discussed include electronic structure and optical spectroscopy, thermochromism, and device applications, particularly electroluminescence. Structure-property relationships are stressed. Particular emphasis is placed on the properties of polydiacetylenes as they are available as macroscopic single crystals and, hence, are the best defined class of conjugated polymers.

scholarly journals Synthesis, photophysical and electrochemical characterization of terpyridine-functionalized dendritic oligothiophenes and their Ru(II) complexes

2013 ◽  
Vol 9 ◽  
pp. 866-876 ◽  
Author(s):  
Amaresh Mishra ◽  
Elena Mena-Osteritz ◽  
Peter Bäuerle
Keyword(s):  
Density Functional ◽  
Dendritic Structure ◽  
Spectroscopic Properties ◽  
Coupling Reactions ◽  
Structure Property ◽  
Cross Coupling Reactions ◽  
Structure Property Relationships ◽  
Maldi Tof Mass Spectra ◽  
New Compounds

Pd-catalyzed Sonogashira cross-coupling reactions were used to synthesize novel π-conjugated oligothienylene-ethynylene dendrons and their corresponding terpyridine-based ligands. Their complexation with Ru(II) led to interesting novel metallodendrimers with rich spectroscopic properties. All new compounds were fully characterized by 1H and 13C NMR, as well as MALDI–TOF mass spectra. Density functional theory (DFT) calculations performed on these complexes gave more insight into the molecular orbital distributions. Photophysical and electrochemical studies were carried out in order to elucidate structure–property relationships and the effect of the dendritic structure on the metal complexes. Photophysical studies of the complexes revealed broad absorption spectra covering from 250 to 600 nm and high molar extinction coefficients. The MLCT emission of these complexes were significantly red-shifted (up to 115 nm) compared to the parent [Ru(tpy)2]2+ complex.

scholarly journals Structure–property relationships and third-order nonlinearities in diketopyrrolopyrrole based D–π–A–π–D molecules

2017 ◽  
Vol 13 ◽  
pp. 2374-2384 ◽  
Author(s):  
Jan Podlesný ◽  
Lenka Dokládalová ◽  
Oldřich Pytela ◽  
Adam Urbanec ◽  
Milan Klikar ◽  
...  
Keyword(s):  
Emission Spectra ◽  
Coupling Reactions ◽  
Structure Property ◽  
Scanning Calorimetry ◽  
Third Order ◽  
Third Harmonic ◽  
Fundamental Properties ◽  
Cross Coupling Reactions ◽  
Structure Property Relationships ◽  
Target Molecules

Nine new quadrupolar chromophores based on diketopyrrolopyrrole were designed and prepared by cross-coupling reactions. The property tuning has been achieved by structural variation of the peripheral substituents (donor) and enlargement of the π-system. Fundamental properties of target molecules were studied by differential scanning calorimetry, electrochemistry, and absorption and emission spectra. Nonlinear optical properties were studied by measuring the third harmonic generation. The experimental data were completed by quantum-chemical calculations and structure–property relationships were elucidated.

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