Redox potentials of aryl derivatives from hybrid functional based first principles molecular dynamics
Literature Information
Xiandong Liu, Xiancai Lu, Mengjia He, Rucheng Wang
We report the redox potentials of a set of organic aryl molecules, including quinones, juglone, tyrosine and tryptophan, calculated using a first principles molecular dynamics (FPMD) based method. The hybrid functional HSE06 reproduces the redox potentials spanning from −0.25 V to 1.15 V within an error of 0.2 V, whereas the errors with the BLYP functional are much larger (up to 0.7 V). It is found that the BLYP functional predicts consistently lower electron affinities/ionization potentials than HSE06 both in gas phase and in an aqueous solution. In water, the ionization potentials are significantly underestimated by BLYP due to the exaggeration of the mixing between the solute states and the valence band states of liquid water. Hybrid HSE06 markedly improves both the solute levels and water band positions, leading to accurate redox potentials. This study suggests that the current FPMD based method at the level of hybrid functionals is able to accurately compute the redox potentials of a wide spectrum of organic molecules.
Related Literature
BODIPY-amino acid conjugates – tuning the optical response with a meso-heteroatom
Marco Farinone, Joanna Cybińska, Miłosz Pawlicki
DOI: 10.1039/D0QO00481B
Remote C(sp3)–H vinylation via radical-mediated consecutive fission of C–H and C–C bonds
Tao Niu, Shan Yang, Xinxin Wu
DOI: 10.1039/D0QO00952K
Recent advances in the asymmetric synthesis of pharmacology-relevant nitrogen heterocycles via stereoselective aza-Michael reactions
Maxim G. Vinogradov, Olga V. Turova, Sergei G. Zlotin
DOI: 10.1039/C8OB03034K
Photoinduced double [2 + 2] cycloaddition relay of yne–allenones for highly diastereoselective synthesis of hexacyclic 1-naphthols
Shan-Shan Zhu, Jiang-Nan Zhou, Quan-Long Wu, Wen-Juan Hao, Shu-Jiang Tu, Bo Jiang
DOI: 10.1039/D0QO00917B
Copper-catalyzed borylative cyclization of γ,δ-unsaturated aromatic oxime esters to (borylmethyl)pyrrolidines
Youcan Zhang
DOI: 10.1039/D0QO01064B
Recent advances in tandem selenocyclization and tellurocyclization with alkenes and alkynes
Xin Wang, Chao Li, He Wang, Lei Li
DOI: 10.1039/D0QO00849D
Recent progress in the usage of tetrabromo-substituted naphthalenetetracarboxylic dianhydride as a building block to construct organic semiconductors and their applications
Zongrui Wang, Hua Li, Jianmei Lu
DOI: 10.1039/D0QO00637H
Asymmetric total synthesis of cryptoconcatone I
Ranjan Kumar Acharyya, Pratik Pal, Shrestha Chatterjee, Samik Nanda
DOI: 10.1039/C9OB00399A
Organic micro/nanoscale materials for photonic barcodes
Yue Hou, Zhenhua Gao, Yong Sheng Zhao, Yongli Yan
DOI: 10.1039/D0QO00613K
Synthesis of S-aryl thioesters via palladium-catalyzed thiocarbonylation of aryl iodides and aryl sulfonyl hydrazides
Yeojin Kim, Kwang Ho Song, Sunwoo Lee
DOI: 10.1039/D0QO00748J
You might also like
Is 2-(2-chloroacetamido)-3-phenylpropanoic acid (CAS: 7765-11-9) safe?
2-(2-Chloroacetamido)-3-phenylpropanoic acid (CAS: 7765-11-9) is generally consi...
Is 2-(Benzyloxy)-5-bromobenzoic acid (CAS: 62176-31-2) safe?
2-(Benzyloxy)-5-bromobenzoic acid can be handled safely if appropriate precautio...
What is (4-Methyl-1,2,5-oxadiazol-3-yl)methanamine hydrochloride (CAS: 1159825-48-5)?
(4-Methyl-1,2,5-oxadiazol-3-yl)methanamine hydrochloride is a chemical compound ...
What is 2-(5-Hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CAS: 917985-54-7)?
2-(5-Hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CAS: 917985-54...
Are there alternatives to 4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine (CAS: 102771-26-6) in synthesis?
While 4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine (CAS:...
What is the market or research trend for tert-butyl 3-hydroxy-4,5,7,8-tetrahydro-2H-pyrazolo[3,4-d]azepine-6-carboxylate (CAS: 851376-80-2)?
The market for tert-butyl 3-hydroxy-4,5,7,8-tetrahydro-2H-pyrazolo[3,4-d]azepine...
How should waste containing 3,5-Diamino-1H-pyrazole-4-carbonitrile (CAS: 6844-58-2) be handled?
Waste containing 3,5-Diamino-1H-pyrazole-4-carbonitrile (CAS: 6844-58-2) should ...
How is (6-Fluoro-3-pyridinyl)boronic acid (CAS: 351019-18-6) typically synthesized?
(6-Fluoro-3-pyridinyl)boronic acid can be synthesized through the reaction of 6-...
What industries use Dibenzyl carbonimidoylbiscarbamate (CAS: 10065-79-9)?
Dibenzyl carbonimidoylbiscarbamate (CAS: 10065-79-9) finds applications in vario...
What is the market or research trend for (beta,beta,2,3,4,5,6-~2~H_7_)Phenylalanine (CAS: 74228-83-4)?
The market for (beta,beta,2,3,4,5,6-~2~H_7_)Phenylalanine (CAS: 74228-83-4) is g...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.












![3,7-Di(1,1':3',1''-terphenyl-5'-yl)-10,11,12,13-tetrahydrodiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-5-ol 5-oxide structure 3,7-Di(1,1':3',1''-terphenyl-5'-yl)-10,11,12,13-tetrahydrodiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-5-ol 5-oxide structure](https://static.chemtradehub.com/structs/135/1352810-38-8-3f10.webp)
![Ethyl ({[(2-methyl-2-propanyl)oxy]carbonyl}amino)(2-pyridinyl)acetate structure Ethyl ({[(2-methyl-2-propanyl)oxy]carbonyl}amino)(2-pyridinyl)acetate structure](https://static.chemtradehub.com/structs/313/313490-90-3-dd15.webp)
