Surface-Induced Energetics, Electronic Structure, and Vibrational Properties of β-HMX Nanoparticles: A Computational Study

2016 ◽  
Vol 120 (48) ◽  
pp. 27182-27191 ◽  
Author(s):  
Zhichao Liu ◽  
Weihua Zhu ◽  
Heming Xiao
Keyword(s):  
Electronic Structure ◽  
Computational Study ◽  
Vibrational Properties

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>

Magnetic characterization, electronic structure and vibrational properties of (NH4)2 M(SO4)2·6H2O (M=Mn, Ni) crystals

2021 ◽  
pp. 114384
Author(s):  
Tiago S. Pacheco ◽  
Zélia M.C. Ludwig ◽  
Saif Ullah ◽  
João P.A. de Mendonça ◽  
Fernando Sato ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Vibrational Properties ◽  
Magnetic Characterization

ChemInform Abstract: The Double Molybdate Rb2Ba(MoO4)2: Synthesis, Crystal Structure, Optical, Thermal, Vibrational Properties, and Electronic Structure.

ChemInform ◽  
2015 ◽  
Vol 46 (49) ◽  
pp. no-no
Author(s):  
Molin Zhou ◽  
Xingxing Jiang ◽  
Chao Li ◽  
Zheshuai Lin ◽  
Jiyong Yao ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Vibrational Properties ◽  
Double Molybdate

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.

Investigation of Structural, Vibrational Properties and Electronic Structure of Fluorene‐9‐Bisphenol: A DFT Approach

2018 ◽  
Vol 3 (21) ◽  
pp. 5934-5940
Author(s):  
Selin Özkan Kotiloğlu ◽  
Sibel Çelik ◽  
Emine Tanış ◽  
Mustafa Kurban
Keyword(s):  
Electronic Structure ◽  
Bisphenol A ◽  
Vibrational Properties

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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