scholarly journals A computational study of the effects of ancillary ligands on copper(i)–ethylene interaction

2015 ◽  
Vol 39 (7) ◽  
pp. 5410-5419 ◽  
Author(s):  
Stéphanie Halbert ◽  
Hélène Gérard
Keyword(s):  
Electronic Structure ◽  
Coordination Mode ◽  
Computational Study ◽  
Ancillary Ligands

Structural and electronic calculations on a ligand database are used to quantify the influence of the ancillary ligands and coordination mode on the electronic structure of Cu(i) ethylene complexes.

Ligand rigidity and electronic effect on the complexation of hexavalent plutonyl with three dicarboxylic acids: a combined spectrophotometric and computational study

2020 ◽  
Vol 44 (10) ◽  
pp. 3998-4003
Author(s):  
Lei Xu ◽  
Ning Pu ◽  
Jianhua Yuan ◽  
Pingping Wei ◽  
Xue Dong ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Coordination Mode ◽  
Electronic Effect ◽  
Computational Study ◽  
Dicarboxylic Acids ◽  
The Stability

Both the ligands’ rigidity and electronic structure contribute to the stability and coordination mode of Pu(vi) complexes with three dicarboxylic acids.

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>

Influence of ancillary ligands on the electronic structure and anion sensing features of ligand bridged diruthenium complexes

2013 ◽  
Vol 42 (37) ◽  
pp. 13733 ◽  
Author(s):  
Ankita Das ◽  
Tanaya Kundu ◽  
Shaikh M. Mobin ◽  
José Luis Priego ◽  
Reyes Jiménez-Aparicio ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Anion Sensing ◽  
Ancillary Ligands

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.

Theoretical investigation of the electronic structure and photophysical properties of a series of Ir(iii) complexes bearing pentafluorosulfanyl groups

2019 ◽  
Vol 43 (25) ◽  
pp. 9916-9923 ◽  
Author(s):  
Jing Gao ◽  
Xin Li ◽  
Deming Han ◽  
Jiawei Li ◽  
Xiaohong Shang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Emission Spectra ◽  
Time Dependent ◽  
Functional Theory ◽  
Ancillary Ligands ◽  
Dependent Density

The electronic structure, absorption and emission spectra, charge injection/transport ability and phosphorescence quantum efficiency of a series of cyclometalated iridium(iii) complexes with different ancillary ligands are studied using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods.

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.

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