Atomic partitioning of M–H2 bonds in [NiFe] hydrogenase – a test case of concurrent binding

Literature Information

Publication Date 2014-04-10
DOI 10.1039/C4CP00526K
Impact Factor 3.676
Authors

Swaminathan Angeline Vedha, Rajadurai Vijay Solomon, Ponnambalam Venuvanalingam


View Original

Abstract

The possibility of simultaneous addition of η2-H2 to both the metals (Ni and Fe) in the active site of the as isolated state of the enzyme (Ni-SI) is examined here by an atom-by-atom electronic energy partitioning based on the QTAIM method. Results show that the 4LS state prefers H2 removal than addition. Destabilization of the atomic basins of the thiolate bridges and decrease of the electrophilicity of the Fe and Ni, resulting in poor back donation to the CO ligand, are the bottlenecks that hamper dihydrogen activation simultaneously. The study helps to understand why such states are seldom accessed in the activation of dihydrogen. Moreover, Ni has been found to be the natural choice for the dihydrogen binding.

Related Literature

Ultrasensitive detection of thyrotropin-releasing hormone based on azo coupling and surface-enhanced resonance Raman spectroscopy

Huimin Sui, Yue Wang, Xiaolei Zhang, Xiaolei Wang, Weina Cheng, Hongyang Su, Xu Wang, Xiaoying Sun, Xiao Xia Han, Bing Zhao, Yukihiro Ozaki

2016-06-14 Paper

DOI: 10.1039/C6AN00884D

Pseudo isobaric peptide termini labelling for relative proteome quantification by SWATH MS acquisition

Yichu Shan, Zhigang Sui, Qi Wu, Lihua Zhang, Zhen Liang, Yukui Zhang

2016-06-09 Paper

DOI: 10.1039/C6AN00388E

Rapid detection of Clostridium difficile via magnetic bead aggregation in cost-effective polyester microdevices with cell phone image analysis

Jacquelyn A. DuVall, Scott T. Cabaniss, Morgan L. Angotti, John H. Moore, Mayuresh Abhyankar, Nishant Shukla, Daniel L. Mills, Bryan G. Kessel, Gavin T. Garner, Nathan S. Swami

2016-07-20 Paper

DOI: 10.1039/C6AN00674D

Changes in the volume phase transition temperature of hydrogels for detection of the DNA hybridization process

Klaudia Kaniewska, Agata Kowalczyk, Marcin Karbarz, Anna M. Nowicka

2016-07-29 Paper

DOI: 10.1039/C6AN00523C

Chemical profiling of cerebrospinal fluid by multiple reaction monitoring mass spectrometry‡

Christina R. Ferreira, Karen E. Yannell, Brit Mollenhauer, Ryan D. Espy, Fernanda B. Cordeiro, Z. Ouyang, R. G. Cooks

2016-08-05 Communication

DOI: 10.1039/C6AN01618A

Magnetic metal–organic frameworks for selective enrichment and exclusion of proteins for MALDI-TOF MS analysis

Wei Wan, Qionglin Liang, Xiaoqiong Zhang, Min Yan, Mingyu Ding

2016-06-17 Communication

DOI: 10.1039/C6AN01335J

High throughput LSPR and SERS analysis of aminoglycoside antibiotics

Kristy S. McKeating, Maxime Couture, Marie-Pier Dinel, Sylvie Garneau-Tsodikova, Jean-Francois Masson

2016-07-05 Paper

DOI: 10.1039/C6AN00540C

Highly sensitive and reproducible silicon-based surface-enhanced Raman scattering sensors for real applications

Houyu Wang, Xiangxu Jiang, Yao He

2016-07-04 Minireview

DOI: 10.1039/C6AN01251E

You might also like

Compound Q&A

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 ...

71193-32-32-Chloro-1,2-bis(4-m...
Compound Q&A

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...

224789-26-84-Ethoxy-3-(5-methyl...
Compound Q&A

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...

2681-55-2Methyl 3-Oxo-4-Andro...
Compound Q&A

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...

909725-61-7(R)-3-Amino-4-(3-hex...
Compound Q&A

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-...

1254120-14-32-Methyl-2-propanyl ...
Compound Q&A

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...

135355-96-3(E)-4-(tert-Butoxy)-...
Compound Q&A

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...

121202-20-8[2-(3-Chlorophenyl)-...
166249-17-8Methyl (2S)-[(4S)-2,...
Compound Q&A

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...

42865-19-01-Bromo-2-isocyanato...
Compound Q&A

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...

147065-06-34-Nitro-D-phenylalan...

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.