Molecular and Electronic Structure of Square-Planar Gold Complexes Containing Two 1,2-Di(4-tert-butylphenyl)ethylene-1,2-dithiolato Ligands:  [Au(2L)2]1+/0/1-/2-. A Combined Experimental and Computational Study

2007 ◽  
Vol 46 (4) ◽  
pp. 1100-1111 ◽  
Author(s):  
Swarnalatha Kokatam ◽  
Kallol Ray ◽  
Joseph Pap ◽  
Eckhard Bill ◽  
William E. Geiger ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Computational Study ◽  
Gold Complexes ◽  
Square Planar ◽  
Molecular And Electronic Structure

Molecular and Electronic Structure of the Square Planar Bis(o-amidobenzenethiolato)iron(III) Anion and Its Bis(o-quinoxalinedithiolato)iron(III) Analogue

2008 ◽  
Vol 47 (23) ◽  
pp. 10911-10920 ◽  
Author(s):  
Nabarun Roy ◽  
Stephen Sproules ◽  
Eckhard Bill ◽  
Thomas Weyhermüller ◽  
Karl Wieghardt
Keyword(s):  
Electronic Structure ◽  
Square Planar ◽  
Molecular And Electronic Structure

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

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>

Synthesis of uranium complexes incorporating extended azo-imine ligands: Molecular and electronic structure

2021 ◽  
pp. 100049
Author(s):  
Poulami Pattanayak ◽  
Sankar Prasad Parua ◽  
Debprasad Patra ◽  
Ashoke Prasun Chattopadhyay ◽  
Surajit Chattopadhyay
Keyword(s):  
Electronic Structure ◽  
Uranium Complexes ◽  
Imine Ligands ◽  
Molecular And Electronic Structure

scholarly journals Molecular and Electronic Structure of Dinuclear Uranium Bis-μ-Oxo Complexes with Diamond Core Structural Motifs

2014 ◽  
Vol 136 (34) ◽  
pp. 11980-11993 ◽  
Author(s):  
Anna-Corina Schmidt ◽  
Frank W. Heinemann ◽  
Wayne W. Lukens ◽  
Karsten Meyer
Keyword(s):  
Electronic Structure ◽  
Structural Motifs ◽  
Oxo Complexes ◽  
Molecular And Electronic Structure
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