LOBA: a localized orbital bonding analysis to calculate oxidation states, with application to a model water oxidationcatalyst

Literature Information

Publication Date 2009-10-19
DOI 10.1039/B915364K
Impact Factor 3.676
Authors

Alex J. W. Thom, Eric J. Sundstrom


View Original

Abstract

We propose a method for calculation of oxidation states in transition metal complexes, utilizing a bonding analysis based on localized molecular orbitals in conjunction with traditional population analyses. The localized orbital bonding analysis (LOBA) is seen to accurately produce both the oxidation state and chemically intuitive views of bonding in the complexes studied. This is in contrast to simple population analyses where the oxidation states are not reproduced for even simple systems and more complex analyses which break down on problematic systems. We report the application to a manganese complex with potential activity as oxygen-evolving catalyst, determining the location of the oxidations.

Related Literature

A three-dimensional lanthanide-organic radical open-framework

Nans Roques, Daniel Maspoch, Inhar Imaz, Angela Datcu, Jean-Pascal Sutter, Concepció Rovira, Jaume Veciana

2008-05-08 Communication

DOI: 10.1039/B802196A

1,3-Diindolylureas: high affinity dihydrogen phosphate receptors

Claudia Caltagirone, Philip A. Gale, Jennifer R. Hiscock, Simon J. Brooks, Michael B. Hursthouse, Mark E. Light

2008-05-29 Communication

DOI: 10.1039/B806238B

Back cover

Front/Back Matter

DOI: 10.1039/B710035N

Synthesis and self-assembly of propeller-shaped amphiphilic molecules

Kyung-Soo Moon, Eunji Lee, Myongsoo Lee

2008-04-23 Communication

DOI: 10.1039/B801108G

Alkylation of active methylene compounds with alcohols catalyzed by an iridium complex

Masao Morita, Yasushi Obora, Yasutaka Ishii

2007-04-30 Communication

DOI: 10.1039/B702293J

Shape-controlled synthesis of protein-conjugated silver sulfide nanocrystals and study on the inhibition of tumor cell viability

Lin Yang, Hua-Jie Wang, Hua-Yan Yang, Shan-Hu Liu, Bao-Fang Zhang, Kui Wang, Xiao-Ming Ma, Zhi Zheng

2008-05-08 Communication

DOI: 10.1039/B804274H

Substrate mediated reduction of copper-amyloid-β complex in Alzheimer’s disease

Victor A. Streltsov, Joseph N. Varghese

2008-05-14 Communication

DOI: 10.1039/B803911A

Exploiting domino enyne metathesismechanisms for skeletal diversity generation‡

Richard J. Spandl, Hèléne Rudyk, David R. Spring

2008-06-03 Communication

DOI: 10.1039/B807278G

One-pot, large-scale synthesis of SnO2nanotubes at room temperature

Ning Du, Hui Zhang, Bingdi Chen, Xiangyang Ma, Deren Yang

2008-04-21 Communication

DOI: 10.1039/B800401C

You might also like

Compound Q&A

Are there alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3848-36-0) in synthesis?

When considering alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3...

3848-36-01-(4-Chlorophenyl)-N...
Compound Q&A

How is 3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole (CAS: 419553-16-5) typically synthesized?

3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole is synthesized through a m...

419553-16-53-(4-Bromophenyl)-5-...
Compound Q&A

How is 5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS: 1639220-19-1) typically synthesized?

5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS...

1639220-19-15-Chloro-2-(4-chloro...
Compound Q&A

What industries use 2-Chloro-4-(difluoromethoxy)pyridine (CAS: 1206978-15-5)?

2-Chloro-4-(difluoromethoxy)pyridine is used in the pharmaceutical industry for ...

1206978-15-52-Chloro-4-(difluoro...
Compound Q&A

What regulatory guidelines apply to 3-Chloro-6-methylpyridazine (CAS: 1121-79-5)?

3-Chloro-6-methylpyridazine (CAS: 1121-79-5) is classified under the Globally Ha...

1121-79-53-Chloro-6-methylpyr...
Compound Q&A

Are there alternatives to Methyl 4,5-dimethyl-2-nitrobenzoate in synthesis?

Several alternatives can be used in the synthesis of Methyl 4,5-dimethyl-2-nitro...

90922-74-0Methyl 4,5-dimethyl-...
Compound Q&A

Are there alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde in synthesis?

Alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde include other acry...

63405-68-5(2E,2'E)-3,3'-(1,4-P...
Compound Q&A

What is 3-Amino-5-chloropyridin-2-ol hydrochloride (CAS: 1261906-29-9)?

3-Amino-5-chloropyridin-2-ol hydrochloride is an organic compound with the CAS n...

1261906-29-93-Amino-5-chloropyri...
Compound Q&A

What precautions should be taken when handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one (CAS: 1092349-93-3)?

When handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one, it is essential to wear...

1092349-93-36,7-Difluoro-2,3-dih...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.