A spectroscopic and computational study on the effects of methyl and phenyl substituted phenanthroline ligands on the electronic structure of Re(i) tricarbonyl complexes containing 2,6-dimethylphenylisocyanide

2005 ◽  
pp. 1042 ◽  
Author(s):  
John M. Villegas ◽  
Stanislav R. Stoyanov ◽  
Wei Huang ◽  
D. Paul Rillema
Keyword(s):  
Electronic Structure ◽  
Computational Study ◽  
Phenanthroline Ligands

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>

scholarly journals Conformational behavior and electronic structure of silylketenes studied with quantum chemical calculations and photoelectron spectroscopy

1997 ◽  
Vol 75 (12) ◽  
pp. 1851-1861 ◽  
Author(s):  
Heidi M. Muchall ◽  
Nick H. Werstiuk ◽  
Jiangong Ma ◽  
Thomas T. Tidwell ◽  
Kuangsen Sung
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical Calculations ◽  
Photoelectron Spectroscopy ◽  
Quantum Chemical ◽  
Computational Study ◽  
Photoelectron Spectra ◽  
Conformational Behavior ◽  
Torsional Angle ◽  
Orbital Interaction ◽  
Orbital Energies

The He(I) photoelectron spectra of silylketenes (Me3Si)2C=C=O (1), Me5Si2CH=C=O (2), Me2Si(CH=C=O)2 (3), MeSi(CH=C=O)3 (4), (SiMe2CH=C=O)2 (5), and (CH2SiMe2CH=C=O)2 (6) have been recorded and their structures and orbital energies have been calculated by ab initio methods. Orbital energies for disilanes 2 and 5 are strongly dependent on a Si-Si-C-C torsional angle due to σ–π orbital interaction. Comparisons between experimental and simulated spectra show that 2 and 5 prefer conformations in which the Si—Si bond and ketene group(s) are approximately orthogonal (113° and 111°, respectively). Silylalkenes Me5Si2CH=CH2 (7) and (SiMe2CH=CH2)2 (8), which have been included in the computational study, show the same behavior as their corresponding silylketenes. Silylbis- and trisketenes 3–6 do not exhibit π–π interaction of any significance. For Si—Si containing compounds, the best agreement between experimental and computed data was obtained when Becke3LYP/6-31G*//HF/3-21G* was employed. Keywords: conformational behavior, electronic structure, photoelectron spectroscopy, quantum chemical calculations, silylketenes.

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

2020 ◽  
Vol 49 (41) ◽  
pp. 14401-14410
Author(s):  
Nikki J. Wolford ◽  
Xiaojuan Yu ◽  
Suzanne C. Bart ◽  
Jochen Autschbach ◽  
Michael L. Neidig
Keyword(s):  
Electronic Structure ◽  
Computational Study ◽  
Coordination Complexes ◽  
Ligand Effects ◽  
Structure And Bonding ◽  
Insight Into

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

Computational study of the electronic structure characterization of a novelanti-inflammatory tripeptide derived from monocyte locomotion inhibitoryfactor (MLIF)-pentapeptide

2009 ◽  
Vol 44 (8) ◽  
pp. 3114-3119 ◽  
Author(s):  
Carolina Barrientos-Salcedo ◽  
Guadalupe Rico-Rosillo ◽  
Juan Antonio Giménez-Scherer ◽  
Catalina Soriano-Correa
Keyword(s):  
Electronic Structure ◽  
Computational Study ◽  
Structure Characterization

scholarly journals Computational Study of Halide Perovskite-Derived A2BX6Inorganic Compounds: Chemical Trends in Electronic Structure and Structural Stability

2017 ◽  
Vol 29 (18) ◽  
pp. 7740-7749 ◽  
Author(s):  
Yao Cai ◽  
Wei Xie ◽  
Hong Ding ◽  
Yan Chen ◽  
Krishnamoorthy Thirumal ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Structural Stability ◽  
Computational Study ◽  
Halide Perovskite ◽  
Chemical Trends

Tuning electronic structure and photophysical properties of [Ir(ppy)2(py)2]+ by substituents binding in pyridyl ligand: a computational study

2012 ◽  
Vol 18 (10) ◽  
pp. 4615-4624 ◽  
Author(s):  
Ting-Ting Zhang ◽  
Xiao-Xia Qi ◽  
Jianfeng Jia ◽  
Hai-Shun Wu
Keyword(s):  
Electronic Structure ◽  
Computational Study ◽  
Photophysical Properties ◽  
Pyridyl Ligand

scholarly journals Emerging novel electronic structure in hydrogen-Arsenene-halogen nanosheets: A computational study

2017 ◽  
Vol 7 (1) ◽  
Author(s):  
Ming-Yang Liu ◽  
Ze-Yu Li ◽  
Qing-Yuan Chen ◽  
Yang Huang ◽  
Chao Cao ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Computational Study

A computational study of the electronic structure and the chemical activity of curcumin and some novel curcuminoids by density functional theory

2016 ◽  
Vol 14 (2) ◽  
pp. 357-364 ◽  
Author(s):  
Masoumeh Ighaei Bonab ◽  
Jaber Jahanbin Sardroodi ◽  
Alireza Rastkar Ebrahimzadeh ◽  
Faramarz Mehrnejad
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Computational Study ◽  
Chemical Activity ◽  
Functional Theory
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