Two hydrogen ligands on tetrairidium clusters: a relativistic density functional study
Literature Information
Sven Krüger, Chuenchit Bussai, Alexander Genest, Notker Rösch
Structural and energetic properties of Ir4H2 have been determined by applying a relativistic density functional method. As previously obtained for Ir4H, terminal coordination of H ligands is preferred, in contrast to some other transition metals. Square-planar Ir4 isomers with an H binding energy of up to 318 kJ mol−1 per atom were determined as the most stable structures of Ir4H2. Isomers with a tetrahedral or butterfly structure of the metal framework exhibit average H atom binding energies of up to ∼300 kJ mol−1. For all three types of isomers, a surprisingly large number of stable minima was identified. Unexpectedly, structural as well as energetic properties of Ir4H2 complexes are very similar to Ir4H. Thus binding of an H atom to Ir4 is only slightly affected by the presence of a second H ligand. In all cases examined, the reaction H2 + Ir4→ H2Ir4 was found to be exothermic with reaction energies of up to 170 kJ mol−1.
Recommended Journals

Russian Journal of Coordination Chemistry

Current Opinion in Colloid & Interface Science

Saudi Pharmaceutical Journal

Russian Chemical Bulletin

Russian Journal of Applied Chemistry

Crystallography Reports

Russian Journal of Bioorganic Chemistry

Journal of Natural Medicines

Chemistry Education Research and Practice

Current Opinion in Solid State & Materials Science
Related Literature
Visible light induced 3-position-selective addition of arylpropiolic acids with ethers via C(sp3)–H functionalization
Zi-juan Wan, Xiao-feng Yuan, Jun Luo
DOI: 10.1039/D0OB00480D
Total synthesis of isatindigotindoline C
Juha H. Siitonen, Sherlin Lira, Muhammed Yousufuddin, László Kürti
DOI: 10.1039/D0OB00270D
The effect of spermidine on guanine decomposition via photoinduced electron transfer in DNA
Mayu Esumi, Shunsuke Sakurai, Makiko Tanaka
DOI: 10.1039/C9OB01860C
Functionalised thermally induced phase separation (TIPS) microparticles enabled for “click” chemistry
João C. F. Nogueira, Ketevan Paliashvili, Alexandra Bradford, Francesco Di Maggio, Daniel A. Richards, Vijay Chudasama
DOI: 10.1039/D0OB00106F
A base-promoted tandem approach to bicyclic 8-membered ring ketones
Emerson E. F. dos Santos, Gabriela F. P. de Souza, Deborah A. Simoni, Airton G. Salles, Jr
DOI: 10.1039/D0OB00618A
Direct synthesis of cyclic lipopeptides using intramolecular native chemical ligation and thiol–ene CLipPA chemistry
DOI: 10.1039/D0OB00203H
Branched lipid chains to prepare cationic amphiphiles producing hexagonal aggregates: supramolecular behavior and application to gene delivery
Amal Bouraoui, Rosy Ghanem, Mathieu Berchel, Laure Deschamps, Véronique Vié, Gilles Paboeuf, Tony Le Gall, Tristan Montier, Paul-Alain Jaffrès
DOI: 10.1039/C9OB02381J
A Rh-catalyzed three-component reaction for the diastereoselective synthesis of pyrazolone derivatives with contiguous quaternary stereocenters
Chaoqun Ao, Jingjing Huang, Xinfang Xu, Shikun Jia, Zhenghui Kang, Wenhao Hu
DOI: 10.1039/D0OB00482K
You might also like
What regulatory guidelines apply to 6-Bromo-2-methylimidazo[1,2-a]pyrimidine (CAS: 1111638-05-1)?
6-Bromo-2-methylimidazo[1,2-a]pyrimidine (CAS: 1111638-05-1) falls under various...
Are there alternatives to 1-Pyrrolidineethanol, β-methyl-α-phenyl-, (αS,βR) (CAS: 123620-80-4) in synthesis?
While there are no direct alternatives, similar compounds like 1-Pyrrolidineetha...
Is 4-Methyl-2,6-bis(2-methyl-2-propanyl)phenyl methylcarbamate (CAS: 1918-11-2) safe?
4-Methyl-2,6-bis(2-methyl-2-propanyl)phenyl methylcarbamate (CAS: 1918-11-2) is ...
How should 2-(3-Bromo-4-fluorophenyl)-1,3-dioxolane (CAS: 77771-04-1) be stored?
2-(3-Bromo-4-fluorophenyl)-1,3-dioxolane (CAS: 77771-04-1) should be stored in a...
What are the physical and chemical properties of 4,5,6,7-Tetrahydro-1H-indazole hydrochloride (CAS: 18161-11-0)?
4,5,6,7-Tetrahydro-1H-indazole hydrochloride is a white crystalline solid with a...
What is (2R)-1-Methoxy-3-phenyl-2-propanamine (CAS: 59919-07-2)?
(2R)-1-Methoxy-3-phenyl-2-propanamine is a chiral organic compound with the CAS ...
What industries use Ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate (CAS: 56649-47-9)?
Ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate is used in various industries...
What regulatory guidelines apply to 4-[(1E,3S)-1-(4-Hydroxyphenyl)-1,4-pentadien-3-yl]phenol (CAS: 17676-24-3)?
4-[(1E,3S)-1-(4-Hydroxyphenyl)-1,4-pentadien-3-yl]phenol (CAS: 17676-24-3) falls...
What industries use (S)-3-Amino-5-phenylpentanoic acid hydrochloride (CAS: 331846-97-0)?
(S)-3-Amino-5-phenylpentanoic acid hydrochloride is primarily used in the pharma...
How is 7-methoxy-1-benzothiophene-2-carboxylic acid (CAS: 88791-07-5) typically synthesized?
7-Methoxy-1-benzothiophene-2-carboxylic acid is typically synthesized by reactin...
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.
![4-Penten-1-yl 2-[(2-furylmethyl)(1H-imidazol-1-ylcarbonyl)amino]butanoate structure 4-Penten-1-yl 2-[(2-furylmethyl)(1H-imidazol-1-ylcarbonyl)amino]butanoate structure](https://static.chemtradehub.com/structs/101/101903-30-4-ac34.webp)



