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
Related Literature
Femtosecond velocity map imaging of dissociative ionization dynamics in CF3I
Wim G. Roeterdink, Maurice H. M. Janssen
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
DOI: 10.1039/B108856B
Isothermal vapor–liquid equilibria of binary systems of carbon dioxide and 1-butyne, compared to other binary CO2 + C4Hn systems in terms of global parameters
M. Bardas, N. Dahmen, T. Kraska, K.-D. Wagner, L. Yelash
DOI: 10.1039/B109059C
On the response of simple reactors to regular trains of pulses
DOI: 10.1039/B109522F
Gibbs solution of the van der Waals–Maxwell problem and universality of the liquid–gas coexistence curve
Vitaly B. Rogankov, Leonid Z. Boshkov
DOI: 10.1039/B107989C
Oscillatory clusters in a reaction–diffusion system switching between excitable and unexcitable states
DOI: 10.1039/B109391F
Metastable critical lines in (acetone + polystyrene) solutions and the continuity of solvent-quality states
Luís P. N. Rebelo, Zoran P. Visak, Jerzy Szydlowski
DOI: 10.1039/B109405J
Solvent effects in the photodenitrogenation of the azoalkane diazabicyclo[2.2.1]hept-2-ene: viscosity- and polarity-controlled stereoselectivity in housane formation from the diazenyl diradical
Waldemar Adam, Manfred Diedering
DOI: 10.1039/B110562K
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
DOI: 10.1039/B109758J
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.













