Ligand effects on electronic structure and bonding in U(iii) coordination complexes: a combined MCD, EPR and computational study

Spectroscopy and theory enable broader insight into electronic structure and bonding in U(iii) coordination complexes, focusing on systems with Tp* ligands.

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DFT insight into axial ligand effects on electronic structure and mechanistic reactivity of oxoiron(iv) porphyrin

Physical Chemistry Chemical Physics ◽

10.1039/d0cp01867h ◽

2020 ◽

Vol 22 (21) ◽

pp. 12173-12179

Author(s):

Zhifeng Ma ◽

Naoki Nakatani ◽

Hiroshi Fujii ◽

Masahiko Hada

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Axial Ligand ◽

Functional Theory ◽

Ligand Effects ◽

Insight Into

The nature of axial ligand effects is revealed by density functional theory calculations, the ability of axial ligand bound to iron is strong, and the reaction is more reactive.

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Spin state, electronic structure and bonding on C-scorpionate [Fe(II)Cl2(tpm)] catalyst: An experimental and computational study

Catalysis Today ◽

10.1016/j.cattod.2019.08.010 ◽

2020 ◽

Vol 358 ◽

pp. 403-411 ◽

Cited By ~ 3

Author(s):

Silvia Carlotto ◽

Girolamo Casella ◽

Luca Floreano ◽

Alberto Verdini ◽

Ana P.C. Ribeiro ◽

...

Keyword(s):

Electronic Structure ◽

Spin State ◽

Computational Study ◽

Structure And Bonding

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Magnetic Circular Dichroism and Density Functional Theory Studies of Iron(II)-Pincer Complexes: Insight into Electronic Structure and Bonding Effects of Pincer N-Heterocyclic Carbene Moieties

Organometallics ◽

10.1021/acs.organomet.6b00651 ◽

2016 ◽

Vol 35 (21) ◽

pp. 3692-3700 ◽

Cited By ~ 8

Author(s):

Tessa M. Baker ◽

Teresa L. Mako ◽

Aristidis Vasilopoulos ◽

Bo Li ◽

Jeffery A. Byers ◽

...

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Circular Dichroism ◽

Density Functional ◽

Magnetic Circular Dichroism ◽

Pincer Complexes ◽

Functional Theory ◽

Structure And Bonding ◽

Circular Dichroïsm ◽

Insight Into

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Relation Between Local Structure, Electric Dipole and Charge Carrier Dynamics in DHICA Melanin, a Model for Biocompatible Semiconductors

10.26434/chemrxiv.11323016 ◽

2019 ◽

Author(s):

Micaela Matta ◽

Alessandro Pezzella ◽

Alessandro Troisi

Keyword(s):

Electronic Structure ◽

Degrees Of Freedom ◽

Structural Model ◽

Computational Study ◽

Oxidative Polymerization ◽

Radical Scavenging ◽

Charge Carriers ◽

Electronic Charge ◽

Polymer Semiconductors ◽

Synthetic Pigments

<div><div><div><p>Eumelanins are a family of natural and synthetic pigments obtained by oxidative polymerization of their natural precursors: 5,6 dihydroxyindole and its 2-carboxy derivative (DHICA). The simultaneous presence of ionic and electronic charge carriers makes these pigments promising materials for applications in bioelectronics. In this computational study we build a structural model of DHICA melanin considering the interplay between its many degrees of freedom, then we examine the electronic structure of representative oligomers. We find that a non-vanishing dipole along the polymer chain sets this system apart from conventional polymer semiconductors, determining its electronic structure, reactivity toward oxidation and localization of the charge carriers. Our work sheds light on previously unnoticed features of DHICA melanin that not only fit well with its radical scavenging and photoprotective properties, but open new perspectives towards understanding and tuning charge transport in this class of materials.<br></p></div></div></div>

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Insight into the Epigenetics of Alzheimer's Disease: A Computational Study from Human Interactome

Current Alzheimer Research ◽

10.2174/1567205013666160803151101 ◽

2016 ◽

Vol 13 (12) ◽

pp. 1385-1396 ◽

Cited By ~ 4

Author(s):

Paulami Chatterjee ◽

Debjani Roy

Keyword(s):

Alzheimer’S Disease ◽

Alzheimer's Disease ◽

Computational Study ◽

Human Interactome ◽

Insight Into

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Indirect bandgap, optoelectronic properties, and photoelectrochemical characteristics of high-purity Ta3N5 photoelectrodes

Journal of Materials Chemistry A ◽

10.1039/d1ta05282a ◽

2021 ◽

Vol 9 (36) ◽

pp. 20653-20663

Author(s):

Johanna Eichhorn ◽

Simon P. Lechner ◽

Chang-Ming Jiang ◽

Giulia Folchi Heunecke ◽

Frans Munnik ◽

...

Keyword(s):

Electronic Structure ◽

Electronic Properties ◽

High Purity ◽

Optoelectronic Properties ◽

Precise Control ◽

Insight Into

The (opto)electronic properties of Ta3N5 photoelectrodes are often dominated by defects, but precise control of these defects provides new insight into the electronic structure, photocarrier transport, and photoelectrochemical function.

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