Co-existence of hydrated electron and metal di-cation in [Mg(H2O)n]+

Literature Information

Publication Date 2002-03-07
DOI 10.1039/B109774C
Impact Factor 3.676
Authors


View Original

Abstract

DFT/BLYP based investigations of hydrated magnesium mono-cations [Mg(H2O)n]+, 1 ≤ n ≤ 19, reveal an electronic structure of [Mg(H2O)n]+ that evolves from a valence state in Mg+(H2O)n, n ≤ 5, via a contact ion pair state Mg2+(H2O)n−, 6 ≤ n < 17, to a solvent separated ion pair state Mg2+(H2O)ne⊖ for n ≥ 17. In [Mg(H2O)n]+, n ≥ 9, O–H bonds of adjacent H2O ligands form “molecular tweezers” HO–H⋯e⊖⋯H–OH, which induce a localization of the odd electron within the hydration sphere. The shape of the singly occupied molecular orbitals (SOMOs) and their position within the clusters indicate the co-existence of a hydrated electron and of a magnesium di-cation in [Mg(H2O)n]+, n ≥ 8. The now calculated energetics of previously observed competing decay channels — reactive hydroxide formation versus H2O monomer evaporation — predict the evaporation process to be favored for [Mg(H2O)n]+, 6 ≥ n ≥ 17, in very nice agreement with experiment. The switchings in the decay propensities are analysed on the basis of the computed electronic and geometrical structures of product and reactant clusters.

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

2020-04-07 Communication

DOI: 10.1039/D0OB00480D

Introducing sequential aza-amino acids units induces repeated β-turns and helical conformations in peptides

Nicolo Tonali, Isabelle Correia, Jacopo Lesma, Guillaume Bernadat, Sandrine Ongeri, Olivier Lequin

2020-02-17 Communication

DOI: 10.1039/C9OB02654A

Biomimetic total syntheses of baefrutones A–D, baeckenon B, and frutescones A, D–F

Ji-Qin Hou, Jiang-Hong Yu, Heng Zhao, Ying-Ying Dong, Qiu-Shi Peng, Bao-Bao Zhang, Hao Wang

2020-01-14 Paper

DOI: 10.1039/C9OB02490E

Contents list

Front/Back Matter

DOI: 10.1039/D0OB90034F

The reticent tautomer: exploiting the interesting multisite and multitype reactivity of 4-pyrrolin-2-ones

Tamsyn Montagnon, Dimitris Kalaitzakis, Manolis Sofiadis, Georgios Vassilikogiannakis

2019-11-30 Review Article

DOI: 10.1039/C9OB02471A

Multiphosphorylated peptides: importance, synthetic strategies, and applications for studying biological mechanisms

Mamidi Samarasimhareddy, Guy Mayer, Mattan Hurevich, Assaf Friedler

2020-04-01 Review Article

DOI: 10.1039/D0OB00499E

β-Selective xylulofuranosylation via a conformationally-restricted glycosyl donor

Bo-Shun Huang, Todd L. Lowary

2020-02-28 Paper

DOI: 10.1039/D0OB00260G

Contents list

Front/Back Matter

DOI: 10.1039/D0OB90055A

Total synthesis of isatindigotindoline C

Juha H. Siitonen, Sherlin Lira, Muhammed Yousufuddin, László Kürti

2020-03-02 Communication

DOI: 10.1039/D0OB00270D

Base-controlled divergent synthesis of vinyl sulfones from (benzylsulfonyl)benzenes and paraformaldehyde

Fuhong Xiao, Yangling Hu, Huawen Huang, Fen Xu, Guo-Jun Deng

2020-04-22 Paper

DOI: 10.1039/D0OB00362J

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.