The effect of Mn oxidation state on metal core electron excitations in manganese dimers: a time-dependent density functional investigation
Literature Information
Adrian R. Jaszewski, Rob Stranger, Ronald J. Pace
Time-dependent density functional theory (TDDFT) calculations have been performed on a series of manganese dimers with averaged metal oxidation states of 2.0, 2.5, 3.0, 3.5 and 4.0. The excitation energies and oscillator strengths of transitions within the Mn K-core edges have been determined. The theoretical edge energies reproduce the experimental correlation between the relative position of the Mn K-edge and the averaged Mn oxidation state extremely well. A comparison with the results obtained previously for Mn complexes with different ligand environments shows that TDDFT can be successfully applied to determine the relative edge energy differences between Mn systems, taking into account the various oxidation states of the metal and differences in ligand environment in a self-consistent manner. The accuracy of the calculated edge energies indicates that the methodology employed in the current study can be used to determine the oxidation states of Mn atoms in the Mn4Ca cluster of photosystem II (PSII).
Related Literature
Unprecedented copper-catalyzed asymmetric conjugate addition of organometallic reagents to α,β-unsaturated lactams
Mauro Pineschi, Federica Del Moro, Adriaan J. Minnaard, Ben L. Feringa
DOI: 10.1039/B403793F
Synthesis and study of a new diamidodipyrromethane macrocycle. An anion receptor with a high sulfate-to-nitrate binding selectivity
Jonathan L. Sessler, G. Dan Pantos, Yuri A. Ustynyuk
DOI: 10.1039/B403665D
First example of the chemical, oxidative cleavage of the C–P bond in aminophosphonate chemistry. The oxidation of 1-amino-1-(3,4-dihydroxyphenyl)methylphosphonic acid by NaIO4
Marcin Drąg, Adam Jezierski, Pawel Kafarski
DOI: 10.1039/B401633E
Soluble μ-Fi bridged niobium clusters: synthesis and crystal structures of (Et4N)6[Nb6Fi6Bri6(NCS)a6]Br2 and Cs1.6K2.4[Nb6Fi6Ii6(NCS)a6]
Nikolaï G. Naumov, Stéphane Cordier, Christiane Perrin
DOI: 10.1039/B400668B
A novel fluoride sensor based on fluorescence enhancement
Guoxiang Xu, Matthew A. Tarr
DOI: 10.1039/B316121H
Ring-closing metathesis in biphasic BMI·PF6ionic liquid/toluene medium: a powerful recyclable and environmentally friendly process
Hervé Clavier, Nicolas Audic, Marc Mauduit, Jean-Claude Guillemin
DOI: 10.1039/B407964G
Javaniside, a novel DNA cleavage agent from Alangium javanicum having an unusual oxindole skeleton
Ji Ma, Sidney M. Hecht
DOI: 10.1039/B402925A
Controlled proteinassembly on a switchable surface
Ying Liu, Li Mu, Baohong Liu, Song Zhang, Pengyuan Yang, Jilie Kong
DOI: 10.1039/B400776J
Molecularly imprinted polymer sensor arrays
Nathaniel T. Greene, Stephen L. Morgan, Ken D. Shimizu
DOI: 10.1039/B401677G
Halide anion directed assembly of luminescent pseudorotaxanes
David Curiel, Paul D. Beer, Rowena L. Paul, Andrew Cowley, Mark R. Sambrook, Fridrich Szemes
DOI: 10.1039/B401900H
You might also like
What precautions should be taken when handling 2-Chloro-1,2-bis(4-methylphenyl)ethanone (CAS: 71193-32-3)?
When handling 2-Chloro-1,2-bis(4-methylphenyl)ethanone (CAS: 71193-32-3), it is ...
What industries use 4-Ethoxy-3-(5-methyl-4-oxo-7-propyl-1,4-dihydroimidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride (CAS: 224789-26-8)?
4-Ethoxy-3-(5-methyl-4-oxo-7-propyl-1,4-dihydroimidazo[5,1-f][1,2,4]triazin-2-yl...
How should Methyl 3-Oxo-4-Androsten-17-Carboxylate (CAS: 2681-55-2) be stored?
Methyl 3-Oxo-4-Androsten-17-Carboxylate (CAS: 2681-55-2) should be stored in a c...
What are the main uses of (R)-3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid (CAS: 909725-61-7)?
(R)-3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid is primarily used i...
What regulatory guidelines apply to 2-Methyl-2-propanyl 3-amino-3-carbamoyl-1-azetidinecarboxylate (CAS: 1254120-14-3)?
2-Methyl-2-propanyl 3-amino-3-carbamoyl-1-azetidinecarboxylate (CAS: 1254120-14-...
Are there alternatives to (E)-4-(tert-Butoxy)-4-oxobut-2-enoic acid (CAS: 135355-96-3) in synthesis?
There are alternative reagents that can be used in synthesis instead of (E)-4-(t...
What are the physical and chemical properties of [2-(3-Chlorophenyl)-1,3-thiazol-4-yl]methanol (CAS: 121202-20-8)?
[2-(3-Chlorophenyl)-1,3-thiazol-4-yl]methanol (CAS: 121202-20-8) is a crystallin...
What is the market or research trend for Methyl (2S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]{[(4-methylphenyl)sulfonyl]oxy}acetate (CAS: 166249-17-8)?
The market and research trends for Methyl (2S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4...
What is the market or research trend for 1-Bromo-2-isocyanatoethane (CAS: 42865-19-0)?
The market for 1-Bromo-2-isocyanatoethane (CAS: 42865-19-0) is driven by its use...
What are the main uses of 4-Nitro-D-phenylalanine hydrochloride (CAS: 147065-06-3)?
4-Nitro-D-phenylalanine hydrochloride (CAS: 147065-06-3) is primarily used in re...
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.













![2-Hydroxy-4-[({[(4-methylphenyl)sulfonyl]oxy}acetyl)amino]benzoic acid structure 2-Hydroxy-4-[({[(4-methylphenyl)sulfonyl]oxy}acetyl)amino]benzoic acid structure](https://static.chemtradehub.com/structs/501/501919-59-1-579f.webp)
