Structural order and charge transfer in highly strained carbon nanobelts

2020 ◽  
Vol 44 (36) ◽  
pp. 15769-15775
Author(s):  
G. Aydın ◽  
O. Koçak ◽  
C. Güleryüz ◽  
I. Yavuz
Keyword(s):  
Charge Transfer ◽  
Closed Loop ◽  
Computational Study ◽  
Structural Order ◽  
Chiral Carbon ◽  
Highly Strained ◽  
Transfer Properties

We present a computational study of the atomic morphology, structural order and charge transfer properties of radially π-conjugated, closed-loop, and highly strained chiral carbon nanobelts (CNBs).

Tuning metal to metal charge transfer properties in cyanidometal-bridged complexes by changing the auxiliary ligand on the bridge

2021 ◽  
Author(s):  
Qing-Dou Xu ◽  
Chen Zeng ◽  
Shao-Dong Su ◽  
Yu-Ying Yang ◽  
Sheng-Min Hu ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Auxiliary Ligand ◽  
Metal Charge ◽  
Transfer Properties ◽  
Metal Charge Transfer

This work shows that the energy of MMCT in cyanidometal-bridged complexes can be tuned systematically by changing the auxiliary ligand of the cyanidometal bridge.

scholarly journals Rationalizing the diverse reactivity of [1.1.1]propellane through sigma-pi-delocalization

2020 ◽  
Author(s):  
Alistair Sterling ◽  
Alexander Durr ◽  
Russell C. Smith ◽  
Edward Anderson ◽  
Fernanda Duarte
Keyword(s):  
Charge Transfer ◽  
Electron Density ◽  
Computational Study ◽  
Unified Framework ◽  
Delocalized Electron ◽  
Materials Research ◽  
Pauli Repulsion ◽  
Opening Up

<p>[1.1.1]Propellane has gained increased attention due to its utility as a precursor to bicyclo[1.1.1]pentanes (BCPs) – motifs of high value in pharmaceutical and materials research – by addition of nucleophiles, radicals and electrophiles across its inter-bridgehead C–C bond. However, the origin of this broad reactivity profile is not well-understood. Here, we present a comprehensive computational study that attributes the omniphilicity of [1.1.1]propellane to a moldable, delocalized electron density, characterized by the mixing of the inter-bridgehead C–C bonding and antibonding orbitals. Reactions with anions and radicals are facilitated by stabilization of the adducts through sigma-pi-delocalization of electron density over the cage, while reactions with cations involve charge transfer that relieves Pauli repulsion inside the cage. These results provide a unified framework to rationalize propellane reactivity, opening up opportunities for the exploration of new chemistry of [1.1.1]propellane and related strained systems. </p>

A novel compact DPP dye with enhanced light harvesting and charge transfer properties for highly efficient DSCs

2013 ◽  
Vol 1 (15) ◽  
pp. 4858 ◽  
Author(s):  
Fang Zhang ◽  
Ke-Jian Jiang ◽  
Jin-Hua Huang ◽  
Chun-Chun Yu ◽  
Shao-Gang Li ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Light Harvesting ◽  
Highly Efficient ◽  
Transfer Properties
Sign in / Sign up

Export Citation Format

Share Document