Efficient Computational Methods for Accurately Predicting Reduction Potentials of Organic Molecules

2008 ◽  
Vol 112 (25) ◽  
pp. 5684-5690 ◽  
Author(s):  
Amy L. Speelman ◽  
Jason G. Gillmore
Keyword(s):  
Computational Methods ◽  
Organic Molecules ◽  
Reduction Potentials

Phosphoryl- and Phosphonium-Bridged Viologens as Stable Two- and Three-Electron Acceptors for Organic Electrodes

2020 ◽  
Author(s):  
Colin R. Bridges ◽  
Andryj M. Borys ◽  
Vanessa Béland ◽  
Joshua R. Gaffen ◽  
Thomas Baumgartner
Keyword(s):  
Molecular Weight ◽  
Organic Molecules ◽  
Electrode Materials ◽  
High Energy ◽  
Electron Acceptors ◽  
Low Molecular Weight ◽  
Reduction Potentials ◽  
Organic Electrode ◽  
High Reduction ◽  
High Specific Energy

Low molecular weight organic molecules that can accept multiple electrons at high<br>reduction potentials are sought after as electrode materials for high-energy sustainable batteries. To date their synthesis has been difficult, and organic scaffolds for electron donors significantly outnumber electron acceptors. Herein, we report two highly electron deficient phosphaviologen derivatives from a phosphorus-bridged 4,4-bipyridine and characterize their electrochemical properties. Phosphaviologen sulfide (PVS) and P-methyl phosphaviologen (PVM) accept two and three electrons at high reduction potentials, respectively. PVM can reversibly accept 3 electrons between 3-3.6 V vs. Li/Li+ with an equivalent molecular weight of 102 g/(mol e-) (262 mAh/g), making it a promising scaffold for sustainable organic electrode materials having high specific energy densities.

Phosphoryl- and Phosphonium-Bridged Viologens as Stable Two- and Three-Electron Acceptors for Organic Electrodes

2020 ◽  
Author(s):  
Colin R. Bridges ◽  
Andryj M. Borys ◽  
Vanessa Béland ◽  
Joshua R. Gaffen ◽  
Thomas Baumgartner
Keyword(s):  
Molecular Weight ◽  
Organic Molecules ◽  
Electrode Materials ◽  
High Energy ◽  
Electron Acceptors ◽  
Low Molecular Weight ◽  
Reduction Potentials ◽  
Organic Electrode ◽  
High Reduction ◽  
High Specific Energy

Low molecular weight organic molecules that can accept multiple electrons at high<br>reduction potentials are sought after as electrode materials for high-energy sustainable batteries. To date their synthesis has been difficult, and organic scaffolds for electron donors significantly outnumber electron acceptors. Herein, we report two highly electron deficient phosphaviologen derivatives from a phosphorus-bridged 4,4-bipyridine and characterize their electrochemical properties. Phosphaviologen sulfide (PVS) and P-methyl phosphaviologen (PVM) accept two and three electrons at high reduction potentials, respectively. PVM can reversibly accept 3 electrons between 3-3.6 V vs. Li/Li+ with an equivalent molecular weight of 102 g/(mol e-) (262 mAh/g), making it a promising scaffold for sustainable organic electrode materials having high specific energy densities.

scholarly journals Benchmarking computational methods to calculate the octanol/water partition coefficients of a diverse set of organic molecules

2021 ◽  
Author(s):  
Alondra López-Colón ◽  
Mariela E. Santiago-Mercado ◽  
Jonathan I. Aguirre-Santiago ◽  
Ariana de Jesús-Hernández ◽  
Jenlyan Negrón-Hernández ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Computational Methods ◽  
Partition Coefficients ◽  
Density Functional ◽  
Organic Molecules ◽  
Correlation Coefficients ◽  
New Drugs ◽  
Functional Theory ◽  
Lower Correlation ◽  
Hybrid Density Functional

In the discovery process of new drugs and the development of novel therapies in medicine, computational modeling is a complementary tool for the design of new molecules by predicting for example their solubility in different solvents. Here, we benchmarked several computational methods to calculate the partition coefficients of a diverse set of 161 organic molecules with experimental logP values obtained from the literature. In general, density functional theory methods yielded the best correlations and lower average deviations. Although results are obtained faster with semiempirical and molecular mechanics methodologies, these methods yielded higher average deviations and lower correlation coefficients than hybrid density functional theory methods. We recommend the use of an empirical formula to correct the calculated values with each methodology tested.

Classification of organic molecules to obtain electron affinities from half wave reduction potentials: The aromatic hydrocarbons

1999 ◽  
Vol 110 (18) ◽  
pp. 9319-9329 ◽  
Author(s):  
Edward S. Chen ◽  
Edward C. M. Chen ◽  
Neeta Sane ◽  
Laura Talley ◽  
Nancy Kozanecki ◽  
...  
Keyword(s):  
Aromatic Hydrocarbons ◽  
Organic Molecules ◽  
Electron Affinities ◽  
Reduction Potentials ◽  
Half Wave ◽  
Wave Reduction

scholarly journals Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules

2014 ◽  
Vol 141 (12) ◽  
pp. 124122 ◽  
Author(s):  
Alexander Nikiforov ◽  
Jose A. Gamez ◽  
Walter Thiel ◽  
Miquel Huix-Rotllant ◽  
Michael Filatov
Keyword(s):  
Computational Methods ◽  
Organic Molecules ◽  
Conical Intersections

scholarly journals Building and testing correlations for the estimation of one-electron reduction potentials of a diverse set of organic molecules

2015 ◽  
Vol 28 (5) ◽  
pp. 320-328 ◽  
Author(s):  
Dalvin D. Méndez-Hernández ◽  
Jason G. Gillmore ◽  
Luis A. Montano ◽  
Devens Gust ◽  
Thomas A. Moore ◽  
...  
Keyword(s):  
Organic Molecules ◽  
Reduction Potentials ◽  
Electron Reduction
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