Two hydrogen ligands on tetrairidium clusters: a relativistic density functional study

Literature Information

Publication Date 2006-06-23
DOI 10.1039/B605484F
Impact Factor 3.676
Authors

Sven Krüger, Chuenchit Bussai, Alexander Genest, Notker Rösch


View Original

Abstract

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.

Related Literature

Femtosecond velocity map imaging of dissociative ionization dynamics in CF3I

Wim G. Roeterdink, Maurice H. M. Janssen

2002-01-16 Paper

DOI: 10.1039/B107897F

Theoretical study of the relative reactivity of chloroethenes with atmospheric oxidants (OH, NO3, O(3P), Cl(2P) and Br(2P))

María T. Baumgartner, Raúl A. Taccone, Mariano A. Teruel, Silvia I. Lane

2002-02-14 Paper

DOI: 10.1039/B108856B

Gibbs solution of the van der Waals–Maxwell problem and universality of the liquid–gas coexistence curve

Vitaly B. Rogankov, Leonid Z. Boshkov

2002-02-18 Paper

DOI: 10.1039/B107989C

Metastable critical lines in (acetone + polystyrene) solutions and the continuity of solvent-quality states

Luís P. N. Rebelo, Zoran P. Visak, Jerzy Szydlowski

Paper

DOI: 10.1039/B109405J

Interfacial properties of binary mixtures

H. Kahl, S. Enders

2002-02-18 Paper

DOI: 10.1039/B108535M

Theoretical study on mechanisms of the high-temperature reactions C2H3 + H2O and C2H4 + OH

Gui-xia Liu, Yi-hong Ding, Ze-sheng Li, Qiang Fu, Xu-ri Huang, Chia-chung Sun, Au-chin Tang

2002-02-15 Paper

DOI: 10.1039/B109758J

You might also like

Compound Q&A

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...

1111638-05-16-Bromo-2-methylimid...
Compound Q&A

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...

123620-80-41-Pyrrolidineethanol...
Compound Q&A

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 ...

1918-11-24-Methyl-2,6-bis(2-m...
Compound Q&A

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...

77771-04-12-(3-Bromo-4-fluorop...
Compound Q&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...

18161-11-04,5,6,7-Tetrahydro-1...
Compound Q&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 ...

59919-07-2(2R)-1-Methoxy-3-phe...
Compound Q&A

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...

56649-47-9Ethyl 1-(1-phenyleth...
Compound Q&A

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...

17676-24-34-[(1E,3S)-1-(4-Hydr...
Compound Q&A

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...

331846-97-0(S)-3-Amino-5-phenyl...
Compound Q&A

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...

88791-07-57-methoxy-1-benzothi...

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.