Investigation of Donor-Acceptor Interactions: A Charge Decomposition Analysis Using Fragment Molecular Orbitals

1995 ◽  
Vol 99 (23) ◽  
pp. 9352-9362 ◽  
Author(s):  
Stefan Dapprich ◽  
Gernot Frenking
Keyword(s):  
Decomposition Analysis ◽  
Molecular Orbitals ◽  
Charge Decomposition Analysis ◽  
Donor Acceptor ◽  
A Charge

Electronic Structure and Dynamics at Organic Donor/Acceptor Interfaces

MRS Bulletin ◽  
2010 ◽  
Vol 35 (6) ◽  
pp. 443-448 ◽  
Author(s):  
Xiaoyang Zhu ◽  
Antoine Kahn
Keyword(s):  
Electronic Structure ◽  
Charge Separation ◽  
High Energy ◽  
Electronic Energy ◽  
Molecular Orbitals ◽  
Separation Process ◽  
Energy Gain ◽  
Donor Acceptor ◽  
The Difference ◽  
A Charge

AbstractWe present our understanding of the electronic energy landscape and dynamics of charge separation at organic donor/acceptor interfaces. The organic/organic interface serves as a valuable point of reference and plays an important role in emerging electronic and optoelectronic applications, particularly organic photovoltaics (OPVs). The key issue on electronic structure at organic donor/acceptor interfaces is the difference in the lowest unoccupied molecular orbitals or that in the highest occupied molecular orbitals. This difference represents an energy gain needed to overcome the exciton binding energy in a charge-separation process in OPV. A sufficiently large energy gain favors the formation of charge transfer (CT) states that are energetically close to the charge-separation state. At an organic donor/acceptor interface in an OPV device, these high-energy CT states, also called hot CT excitons, are necessary intermediates in a successful charge-separation process.

scholarly journals Nanopore-induced host–guest charge transfer phenomena in a metal–organic framework

2018 ◽  
Vol 9 (13) ◽  
pp. 3282-3289 ◽  
Author(s):  
S. Yamamoto ◽  
J. Pirillo ◽  
Y. Hijikata ◽  
Z. Zhang ◽  
K. Awaga
Keyword(s):  
Charge Transfer ◽  
Self Assembly ◽  
Metal Organic Framework ◽  
Donor And Acceptor ◽  
Organic Electron ◽  
Donor Acceptor ◽  
Metal Organic ◽  
Bulk Scale ◽  
A Charge ◽  
Organic Framework

Using the “crystal sponge” approach, weak organic electron donor molecules were impregnated and evenly distributed in a crystal of a metal–organic framework (MOF), with the self-assembly of the donor–acceptor pairs with electron acceptor ligands. The nanopores of the MOF confined them and induced a charge transfer phenomenon, which would not occur between donor and acceptor molecules in a bulk scale.

Analysis of charge transfer transitions in stacked π-electron donor–acceptor complexes

2018 ◽  
Vol 20 (42) ◽  
pp. 26957-26967 ◽  
Author(s):  
Zhong-hua Cui ◽  
Adélia J. A. Aquino ◽  
Andrew C.-H. Sue ◽  
Hans Lischka
Keyword(s):  
Charge Transfer ◽  
Electron Donor ◽  
Molecular Orbitals ◽  
Charge Transfer Transition ◽  
Charge Transfer Transitions ◽  
Donor Acceptor

Molecular orbitals involved in the charge-transfer transition from 1,5-diaminonaphthalene to pyromellitic diimide.

scholarly journals The transition metal to ligand bonding nature: A quantum chemical study of π-allyl-ruthenacycle molecule

2018 ◽  
Vol 58 (3) ◽  
Author(s):  
Aušra Vektarienė
Keyword(s):  
Transition Metal ◽  
Physical Properties ◽  
Density Functional ◽  
Quantum Chemical Study ◽  
Decomposition Analysis ◽  
Computational Procedure ◽  
Chemical Study ◽  
Hartree Fock ◽  
Charge Decomposition Analysis ◽  
The Density Functional Theory

Understanding of the transition metal (TM) to ligand (L) bonding nature is important for characterization of experimental observations. One of the methods to explain the TM to L interactions is the Dewar–Chatt–Duncanson (DCD) model. However, in most applications the validity of the DCD model is based on assumptions in order to explain trends in vibrational spectroscopy or other physical properties of TM complexes. In this paper the computational methodology for treatment of the π-allyl-ruthenacycle complex based on the density functional theory, restricted Hartree–Fock method, natural bond orbital and charge decomposition analysis is reported. It is shown how the DCD model emerges from the presented calculation scheme and how it relates with the physical properties and stability of this complex. It is important to note that in this work the determination of the DCD model operation is based on the defined computational procedure, not postulated beforehand. The calculated geometry parameters, vibrational frequencies and electron density arrangement for the π-allyl-ruthenacycle complex are in good agreement with the experiment and support the DCD model.

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