Snowball formation for Cs+ solvation in molecular hydrogen and deuterium

Literature Information

Publication Date 2019-06-25
DOI 10.1039/C9CP02017A
Impact Factor 3.676
Authors

Josu Ortiz de Zárate, Massimiliano Bartolomei, Tomás González-Lezana, José Campos-Martínez, Marta I. Hernández, Ricardo Pérez de Tudela, Javier Hernández-Rojas, José Bretón, Fernando Pirani, Lorenz Kranabetter, Paul Martini, Martin Kuhn, Felix Laimer, Paul Scheier


View Original

Abstract

Interactions of atomic cations with molecular hydrogen are of interest for a wide range of applications in hydrogen technologies. These interactions are fairly strong despite being non-covalent, hence one can ask whether hydrogen molecules would form dense, solid-like, solvation shells around the ion (snowballs) or rather a more weakly bound compound. In this work, the interactions between Cs+ and H2 are studied both experimentally and computationally. Isotopic substitution of H2 by D2 is also investigated. On the one hand, helium nanodroplets doped with cesium and hydrogen or deuterium are ionized by electron impact and the (H2/D2)nCs+ (up to n = 30) clusters formed are identified via mass spectrometry. On the other hand, a new analytical potential energy surface, based on ab initio calculations, is developed and used to study cluster energies and structures by means of classical and quantum-mechanical Monte Carlo methods. The most salient features of the measured ion abundances are remarkably mimicked by the computed evaporation energies, particularly for the clusters composed of deuterium. This result supports the reliability of the present potential energy surface and allows us to recommend its use in related systems. Clusters with either twelve H2 or D2 molecules stand out for their stability and quasi-rigid icosahedral structures. However, the first solvation shell involves thirteen or fourteen molecules for hydrogenated or deuterated clusters, respectively. This shell retains its internal structure when extra molecules are added to the second shell and is nearly solid-like, especially for the deuterated clusters. The role played by three-body induction interactions as well as the rotational degrees of freedom is analyzed and they are found to be significant (up to 15% and 18%, respectively) for the molecules belonging to the first solvation shell.

Related Literature

Noncatalytic mono-N-methylation of aniline in supercritical methanol: the kinetics and acid/base effect

Yoshihiro Takebayashi, Yoshinori Morita, Hideki Sakai, Masahiko Abe, Satoshi Yoda, Takeshi Furuya, Tsutomu Sugeta, Katsuto Otake

2005-07-07 Communication

DOI: 10.1039/B504050G

Catalytic molecular motors: fuelling autonomous movement by a surface bound synthetic manganese catalase

Javier Vicario, Rienk Eelkema, Wesley R. Browne, Auke Meetsma, René M. La Crois, Ben L. Feringa

2005-05-31 Communication

DOI: 10.1039/B505092H

Infrared spectrum and structure of the gold dihydroxide molecule

Xuefeng Wang, Lester Andrews

2005-07-12 Communication

DOI: 10.1039/B506970J

Catalytic C–C bond cleavage and C–Si bond formation in the reaction of RCN with Et3SiH promoted by an iron complex

Hiroshi Nakazawa, Kouji Kamata, Masumi Itazaki

2005-07-12 Communication

DOI: 10.1039/B504131G

A potential and ion switched molecular photonic logic gate

Carlo Bignozzi, Hugh Doyle, Gareth Redmond

2005-07-08 Communication

DOI: 10.1039/B507021J

Front cover

Cover

DOI: 10.1039/B509516F

Structural basis for bending of organic crystals

C. Malla Reddy, Ravi C. Gundakaram, Srinivas Basavoju, Michael T. Kirchner, K. Anantha Padmanabhan, Gautam R. Desiraju

2005-06-23 Communication

DOI: 10.1039/B505103G

Contents

Front/Back Matter

DOI: 10.1039/B509518M

Back matter

Front/Back Matter

DOI: 10.1039/B509895P

Macrocyclic aromatic tetrasulfonamides with a stable cone conformation

Lan He, Yu An, Lihua Yuan, Kazuhiro Yamato, Wen Feng, Oksana Gerlitz, Chong Zheng, Bing Gong

2005-06-28 Communication

DOI: 10.1039/B503921E

You might also like

Compound Q&A

How is 3-(2-Bromoimidazo[2,1-b]thiazol-6-yl)propanoic acid hydrochloride (CAS: 1187830-80-3) typically synthesized?

3-(2-Bromoimidazo[2,1-b]thiazol-6-yl)propanoic acid hydrochloride is typically s...

1187830-80-33-(2-Bromoimidazo[2,...
Compound Q&A

How is 2-Isopropyl-1,3-dioxane-5-carboxylic acid (CAS: 116193-72-7) typically synthesized?

2-Isopropyl-1,3-dioxane-5-carboxylic acid is typically synthesized by the carbox...

116193-72-72-Isopropyl-1,3-diox...
Compound Q&A

What is Alisporivir (CAS: 254435-95-5)?

Alisporivir (CAS: 254435-95-5) is an antiviral medication used in the treatment ...

254435-95-5Alisporivir
Compound Q&A

What are the physical and chemical properties of [1,2,4]triazolo[3,4-a]phthalazine (CAS: 234-80-0)?

[1,2,4]triazolo[3,4-a]phthalazine (CAS: 234-80-0) is a crystalline compound with...

234-80-0[1,2,4]triazolo[3,4-...
1985597-72-5(2S)-5-Hydroxy-2-(4-...
Compound Q&A

Is 2,2-Difluorocyclohexanamine hydrochloride (CAS: 921602-83-7) safe?

2,2-Difluorocyclohexanamine hydrochloride is generally safe when handled under p...

921602-83-72,2-Difluorocyclohex...
Compound Q&A

What are the main uses of 3-Nitro-2-phenylthiophene (CAS: 18150-94-2)?

3-Nitro-2-phenylthiophene is primarily used in the synthesis of other organic co...

18150-94-23-Nitro-2-phenylthio...
Compound Q&A

What is 1-(Trifluoroacetyl)-4-piperidinecarbonitrile (CAS: 77940-79-5)?

1-(Trifluoroacetyl)-4-piperidinecarbonitrile (CAS: 77940-79-5) is a colorless to...

77940-79-51-(Trifluoroacetyl)-...
Compound Q&A

What is the market or research trend for 1,3,6,8-Tetranitro-9H-carbazole (CAS: 4543-33-3)?

Research and market trends for 1,3,6,8-Tetranitro-9H-carbazole (CAS: 4543-33-3) ...

4543-33-31,3,6,8-Tetranitro-9...
Compound Q&A

How should waste containing Dibenzo[b,d]thiophen-1-ylboronic acid (CAS: 1245943-60-5) be handled?

Waste containing Dibenzo[b,d]thiophen-1-ylboronic acid (CAS: 1245943-60-5) shoul...

1245943-60-5Dibenzo[b,d]thiophen...

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.