The extent of charge transfer: A qualitative computational study on electronic transitions of unsymmetrical squarylium dyes

2017 ◽  
Vol 1118 ◽  
pp. 123-132
Author(s):  
G. Krishna Chaitanya ◽  
Avinash L. Puyad ◽  
K. Bhanuprakash
Keyword(s):  
Charge Transfer ◽  
Computational Study ◽  
Electronic Transitions ◽  
Squarylium Dyes

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>

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).

Photoinduced excitation and charge transfer processes of organic dyes with siloxane anchoring groups: a combined spectroscopic and computational study

2017 ◽  
Vol 19 (23) ◽  
pp. 15310-15323 ◽  
Author(s):  
Elena Castellucci ◽  
Marco Monini ◽  
Matteo Bessi ◽  
Alessandro Iagatti ◽  
Laura Bussotti ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Organic Dyes ◽  
Computational Study ◽  
Transfer Processes ◽  
Anchoring Groups

New dyes for DSSCs applications have been characterized.

Complexes with Tunable Intramolecular Ferrocene to TiIV Electronic Transitions: Models for Solid State FeII to TiIV Charge Transfer

2016 ◽  
Vol 55 (5) ◽  
pp. 2200-2211 ◽  
Author(s):  
Michael D. Turlington ◽  
Jared A. Pienkos ◽  
Elizabeth S. Carlton ◽  
Karlee N. Wroblewski ◽  
Alexis R. Myers ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Solid State ◽  
Electronic Transitions
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