Thiophene-Extended Nickel Thiazoledithiolene: π-Extended Fused-Ring Metal Dithiolenes with Stabilized Frontier Orbitals

2017 ◽  
Vol 2017 (33) ◽  
pp. 3878-3883 ◽  
Author(s):  
Eric J. Uzelac ◽  
Seth C. Rasmussen
Keyword(s):  
Frontier Orbitals ◽  
Fused Ring ◽  
Metal Dithiolenes

A topological quantum-chemical study of the chemisorption of carbon monoxide on the fcc (112) surfaces of Ni, Pt, Pd, Rh, and Ir

1990 ◽  
Vol 55 (8) ◽  
pp. 1907-1919
Author(s):  
Jiří Pancíř ◽  
Ivana Haslingerová
Keyword(s):  
Carbon Monoxide ◽  
Quantum Chemical ◽  
Co Adsorption ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Dissociative Chemisorption ◽  
Frontier Orbitals ◽  
Surface Sites ◽  
Charged Surfaces ◽  
Topological Quantum

A semiempirical quantum-chemical topological method is applied to the study of the fcc (112) surfaces of Ni, Pt, Pd, Rh, and Ir and the nondissociative as well as dissociative chemisorption of carbon monoxide on them. On Ni, dissociative chemisorption is preferred to linear capture, whereas on Pd and Pt, linear capture is preferred although dissociative chemisorption is also feasible. On Rh and, in particular, on Ir, dissociative chemisorption is energetically prohibited. The high dissociative ability of the Ni surface can be ascribed to a rather unusual charge alteration and to the degeneracy of the frontier orbitals. Negative charges at the surface level are only found on the Ni and Pt surfaces whereas concentration of positive charges is established on the Rh and Ir surfaces; the Pd surface is nearly uncharged. Metals with negatively charged surfaces seem to be able to dissociate molecules of carbon monoxide. It is demonstrated that CO adsorption can take place on all metal surface sites, most effectively in the valley of the step. In all the cases studied, the attachment to the surface is found to be energetically more favourable for the carbon than for the oxygen.

scholarly journals Reactive molecular dynamics simulation of the high-temperature pyrolysis of 2,2′,2′′,4,4′,4′′,6,6′,6′′-nonanitro-1,1′:3′,1′′-terphenyl (NONA)

RSC Advances ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 5507-5515
Author(s):  
Liang Song ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Ring Compounds ◽  
Fused Ring ◽  
Dynamics Simulations

The bimolecular and fused ring compounds are found in the high-temperature pyrolysis of NONA using ReaxFF molecular dynamics simulations.

High-Performance and Low-Energy Loss Organic Solar Cells with Non-fused Ring Acceptor by Alkyl Chain Engineering

2021 ◽  
pp. 129768
Author(s):  
Dou Luo ◽  
Xue Lai ◽  
Nan Zheng ◽  
Chenghao Duan ◽  
Zhaojin Wang ◽  
...  
Keyword(s):  
Solar Cells ◽  
Energy Loss ◽  
Organic Solar Cells ◽  
High Performance ◽  
Alkyl Chain ◽  
Low Energy ◽  
Fused Ring

scholarly journals Enhancing photovoltaic performance via aggregation dynamics control in fused‐ring electron acceptor

Aggregate ◽  
2021 ◽  
Author(s):  
Jiayu Wang ◽  
Runyu Zhu ◽  
Shijie Wang ◽  
Yawen Li ◽  
Boyu Jia ◽  
...  
Keyword(s):  
Electron Acceptor ◽  
Photovoltaic Performance ◽  
Fused Ring

Highly efficient fused ring electron acceptors based on a new undecacyclic core

2021 ◽  
Author(s):  
Chun-Ru Wang ◽  
Fuwen Zhao ◽  
Dan He ◽  
Jingming Xin ◽  
Huotian Zhang ◽  
...  
Keyword(s):  
Extinction Coefficient ◽  
Energy Levels ◽  
Electron Acceptors ◽  
Highly Efficient ◽  
Fused Ring ◽  
Nanoscale Morphology

Two FREAs, IUIC-O and IUIC-T, based on an undecacyclic core were developed. IUIC-T having higher extinction coefficient, affords aligned energy levels with PBDB-T, finer nanoscale morphology and more orderly molecular...

scholarly journals Correction to “In Silico Analysis of the Electronic Delocalization in Some Double Fused-Ring Metallabenzenes”

ACS Omega ◽  
2021 ◽  
Author(s):  
David Arias-Olivares ◽  
Andrés Becerra-Buitrago ◽  
Luis Carlos García-Sánchez ◽  
Rafael Islas
Keyword(s):  
In Silico ◽  
In Silico Analysis ◽  
Electronic Delocalization ◽  
Fused Ring ◽  
Silico Analysis

Asymmetric and Halogenated Fused‐Ring Electron Acceptor for Efficient Organic Solar Cells

2021 ◽  
pp. 2102189
Author(s):  
Jinlong Cai ◽  
Xue Zhang ◽  
Chuanhang Guo ◽  
Yuan Zhuang ◽  
Liang Wang ◽  
...  
Keyword(s):  
Solar Cells ◽  
Electron Acceptor ◽  
Organic Solar Cells ◽  
Fused Ring

scholarly journals Electronic Properties of Triangle Molybdenum Disulfide (MoS2) Clusters with Different Sizes and Edges

Molecules ◽  
2021 ◽  
Vol 26 (4) ◽  
pp. 1157
Author(s):  
Songsong Wang ◽  
Changliang Han ◽  
Liuqi Ye ◽  
Guiling Zhang ◽  
Yangyang Hu ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Electronic Properties ◽  
Absorption Spectra ◽  
Molecular Orbital ◽  
Electronic Structures ◽  
Edge States ◽  
Frontier Orbitals ◽  
Edge Structure ◽  
Highest Occupied Molecular Orbital ◽  
Lowest Unoccupied Molecular Orbital

The electronic structures and transition properties of three types of triangle MoS2 clusters, A (Mo edge passivated with two S atoms), B (Mo edge passivated with one S atom), and C (S edge) have been explored using quantum chemistry methods. The highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) gap of B and C is larger than that of A, due to the absence of the dangling of edge S atoms. The frontier orbitals (FMOs) of A can be divided into two categories, edge states from S3p at the edge and hybrid states of Mo4d and S3p covering the whole cluster. Due to edge/corner states appearing in the FMOs of triangle MoS2 clusters, their absorption spectra show unique characteristics along with the edge structure and size.

Chemical study of fused ring tetrazine derivatives as possible high energy density materials (HEDMs)

2021 ◽  
Vol 27 (9) ◽  
Author(s):  
Yuhe Jiang ◽  
Yuqin Luo ◽  
Jia Liu ◽  
Lu Zhang ◽  
Jinting Wu ◽  
...  
Keyword(s):  
Energy Density ◽  
Chemical Study ◽  
High Energy ◽  
High Energy Density ◽  
High Energy Density Materials ◽  
Fused Ring
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