Structure, stability, infrared spectra, and bonding of OHm(H2O)7 (m = 0, ±1) clusters: ab initio study combining the particle swarm optimization algorithm
Literature Information
Zhenwei Niu, Mei Tang, Nina Ge
The various structural candidates of anionic, neutral, and cationic water clusters OHm(H2O)7 (m = 0, ±1) have been globally predicted by combining the particle swarm optimization method and quantum chemical calculations. Geometry optimization and vibrational analysis for the optimal structures were performed with the MP2/aug-cc-pVDZ method, and the energy profile was further refined at the CCSD(T)/CBS level. Special attention was paid to the relationships between configurations and energies, particularly the first solvation shell coordination number of OH− and OH. For OH−(H2O)7, OH(H2O)7, and OH+(H2O)7 clusters, the most stable species at room temperature are predicted to be the tetra-solvated multi-ring structure A6, the tri-solvated hemibond cage structure N1, and the single five-membered ring structure C2, respectively. The temperature effects on the stability of these three systems were also explored via Gibbs free energies. Furthermore, for the OH−(H2O)7 clusters, the assignments of vibrational transitions in the OH stretching region are in good agreement with the studies of small hydroxide ion-water clusters, and the IR spectra of two isomers (tetra-solvated multi-ring A6 and penta-solvated cage A3) may match future experimental observation well. By topological analysis and reduced density gradient analysis, the structural characteristics and bonding strengths of the studied clusters were investigated. This work indicates the excellent performance of the PSO search algorithm and CALYPSO on water clusters, and may further provide extensive insights into the chemical behavior such as the transport mechanism of OH− ions and OH radicals in the aqueous phase.
Related Literature
High-nuclearity homometallic iron and nickel clusters: Fe22 and Ni24 complexes from the use of N-methyldiethanolamine
Dolos Foguet-Albiol, Khalil A. Abboud, George Christou
DOI: 10.1039/B507748F
New synthesis method for nickel phosphide hydrotreating catalysts
Shaofeng Yang, Roel Prins
DOI: 10.1039/B507940C
A simple synthesis of mesoporous carbons with tunable mesopores using a colloidal template-mediated vapor deposition polymerization
Jyongsik Jang, Byungkwon Lim, Moonjung Choi
DOI: 10.1039/B506265A
Self-repairing polymers: poly(dioxaborolane)s containing trigonal planar boron
Weijun Niu, Caroline O'Sullivan, Brett M. Rambo, Mark D. Smith, John J. Lavigne
DOI: 10.1039/B504634C
(Z)-Selective cross-dimerization of arylacetylenes with silylacetylenes catalyzed by vinylideneruthenium complexes
Hiroyuki Katayama, Hiroshi Yari, Masaki Tanaka, Fumiyuki Ozawa
DOI: 10.1039/B504436G
A facile route to fabrication of inorganic–small organic molecule cable-like nanocomposite arrays
Weigang Ju, Mingming Gu, Xiangmin Meng, Wensheng Shi, Xiaohong Zhang, Shuittong Lee
DOI: 10.1039/B506459G
Precise synthesis of poly(macromonomer)s containing sugars by repetitive ring-opening metathesis polymerisation
James J. Murphy, Kotohiro Nomura
DOI: 10.1039/B506877K
Demethylation of the [Me3Sn(PhN2O2)]4 tetramer into dimeric [Me2Sn(PhN2O2)2]2: a thermally induced methyl-transfer between supramolecules‡
Andrea Deák, Gábor Tárkányi
DOI: 10.1039/B506728F
Organogel of an 8-quinolinol platinum(ii) chelate derivative and its efficient phosphorescence emission effected by inhibition of dioxygen quenching
Michihiro Shirakawa, Norifumi Fujita, Takahiro Tani, Kenji Kaneko, Seiji Shinkai
DOI: 10.1039/B506148B
Enantiomerically pure P-chiral phosphinoselenoic chlorides: inversion of configuration at the P-chirogenic center in the synthesis and reaction of these substances
Tsutomu Kimura, Toshiaki Murai
DOI: 10.1039/B507755A
You might also like
How should waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3) be handled?
Waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3...
How should N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine (CAS: 1318338-47-4) be stored?
N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine should be stored in a tightly sealed c...
What is the market or research trend for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1)?
The market for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1) is...
How should Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) be stored?
Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) ...
What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?
2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...
What regulatory guidelines apply to 1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 119462-56-5)?
1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 11946...
Are there alternatives to 5-Fluoro-2-(1-pyrrolidinyl)pyridine (CAS: 1287217-79-1) in synthesis?
Several alternatives can be used in the synthesis of 5-Fluoro-2-(1-pyrrolidinyl)...
What precautions should be taken when handling 1-((2R,3R,4R,5R)-5-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-hydroxy-3-methoxytetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione (CAS: 153631-19-7)?
Proper personal protective equipment (PPE) must be worn when handling this compo...
What precautions should be taken when handling 6-Bromoimidazo[1,2-a]pyridin-8-amine (CAS: 676371-00-9)?
When handling 6-Bromoimidazo[1,2-a]pyridin-8-amine, it is important to wear appr...
Are there alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride (CAS: 1049740-22-8) in synthesis?
Alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochlo...
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.










![2-Methylbenzo[h]quinoline structure 2-Methylbenzo[h]quinoline structure](https://static.chemtradehub.com/structs/605/605-88-9-ac43.webp)



