Predicting the reducing power of organic super electron donors

Greg M Anderson, Iain Cameron, John A. Murphy, Tell Tuttle

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

The utilization of computational methods to predict reactivity is an increasingly useful tool for chemists to save time and materials by screening compounds for desirable reactivity prior to testing in the laboratory. In the field of electron transfer reactions, screening can be performed through the application of Marcus Hush theory to calculate the activation free energy of any potential reaction. This work describes the most accurate and efficient approach for modelling the electron transfer process. In particular, the importance of using an electron transfer complex to model these reactions rather than considering donor and acceptor molecules as separate entities is highlighted. The use of the complex model is found to produce more accurate calculation of the electron transfer energy when the donor and acceptor spin densities are adequately localised.
LanguageEnglish
Pages11335-11343
Number of pages9
JournalRSC Advances
Volume6
Issue number14
Early online date18 Jan 2016
DOIs
Publication statusE-pub ahead of print - 18 Jan 2016

Fingerprint

Electrons
Screening
Computational methods
Energy transfer
Free energy
Chemical activation
Molecules
Testing

Keywords

  • computational method
  • reactivity
  • electron transfer reactions
  • screening
  • Marcus Hush theory
  • activation free energy
  • electron transfer process

Cite this

Anderson, Greg M ; Cameron, Iain ; Murphy, John A. ; Tuttle, Tell. / Predicting the reducing power of organic super electron donors. In: RSC Advances. 2016 ; Vol. 6, No. 14. pp. 11335-11343.
@article{c9d75603e9614d639c00895841f3ca06,
title = "Predicting the reducing power of organic super electron donors",
abstract = "The utilization of computational methods to predict reactivity is an increasingly useful tool for chemists to save time and materials by screening compounds for desirable reactivity prior to testing in the laboratory. In the field of electron transfer reactions, screening can be performed through the application of Marcus Hush theory to calculate the activation free energy of any potential reaction. This work describes the most accurate and efficient approach for modelling the electron transfer process. In particular, the importance of using an electron transfer complex to model these reactions rather than considering donor and acceptor molecules as separate entities is highlighted. The use of the complex model is found to produce more accurate calculation of the electron transfer energy when the donor and acceptor spin densities are adequately localised.",
keywords = "computational method, reactivity, electron transfer reactions, screening, Marcus Hush theory, activation free energy, electron transfer process",
author = "Anderson, {Greg M} and Iain Cameron and Murphy, {John A.} and Tell Tuttle",
year = "2016",
month = "1",
day = "18",
doi = "10.1039/c5ra26483a",
language = "English",
volume = "6",
pages = "11335--11343",
journal = "RSC Advances",
issn = "2046-2069",
number = "14",

}

Predicting the reducing power of organic super electron donors. / Anderson, Greg M; Cameron, Iain; Murphy, John A.; Tuttle, Tell.

In: RSC Advances, Vol. 6, No. 14, 18.01.2016, p. 11335-11343.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Predicting the reducing power of organic super electron donors

AU - Anderson, Greg M

AU - Cameron, Iain

AU - Murphy, John A.

AU - Tuttle, Tell

PY - 2016/1/18

Y1 - 2016/1/18

N2 - The utilization of computational methods to predict reactivity is an increasingly useful tool for chemists to save time and materials by screening compounds for desirable reactivity prior to testing in the laboratory. In the field of electron transfer reactions, screening can be performed through the application of Marcus Hush theory to calculate the activation free energy of any potential reaction. This work describes the most accurate and efficient approach for modelling the electron transfer process. In particular, the importance of using an electron transfer complex to model these reactions rather than considering donor and acceptor molecules as separate entities is highlighted. The use of the complex model is found to produce more accurate calculation of the electron transfer energy when the donor and acceptor spin densities are adequately localised.

AB - The utilization of computational methods to predict reactivity is an increasingly useful tool for chemists to save time and materials by screening compounds for desirable reactivity prior to testing in the laboratory. In the field of electron transfer reactions, screening can be performed through the application of Marcus Hush theory to calculate the activation free energy of any potential reaction. This work describes the most accurate and efficient approach for modelling the electron transfer process. In particular, the importance of using an electron transfer complex to model these reactions rather than considering donor and acceptor molecules as separate entities is highlighted. The use of the complex model is found to produce more accurate calculation of the electron transfer energy when the donor and acceptor spin densities are adequately localised.

KW - computational method

KW - reactivity

KW - electron transfer reactions

KW - screening

KW - Marcus Hush theory

KW - activation free energy

KW - electron transfer process

UR - http://pubs.rsc.org/en/Content/ArticleLanding/2016/RA/C5RA26483A#!divAbstract

U2 - 10.1039/c5ra26483a

DO - 10.1039/c5ra26483a

M3 - Article

VL - 6

SP - 11335

EP - 11343

JO - RSC Advances

T2 - RSC Advances

JF - RSC Advances

SN - 2046-2069

IS - 14

ER -