An infrared spectroscopic and theoretical study on (CH3)3N–H+–(H2O)n, n = 1–22: highly polarized hydrogen bond networks of hydrated clusters
Literature Information
Ryunosuke Shishido, Dan Bing, Asuka Fujii, Jer-Lai Kuo
Infrared spectra of protonated trimethylamine (TMA)–water clusters, (CH3)3N–H+–(H2O)n (n = 1–22) were measured in the OH stretching vibrational region by size-selective photodissociation spectroscopy. Density functional theory calculations of stable structures were performed, and temperature dependence of the isomer populations and infrared spectra was also simulated by the harmonic superposition approximation approach to analyze hydrogen bond network structures in the clusters. It was shown that the excess proton (H+) in this system localizes on the TMA moiety regardless of cluster size. In the small-sized clusters, many isomers coexist and their hydrogen bond networks are highly polarized to induce the large charge-dipole interaction to stabilize the excess proton. Magic number behavior is not observed at around the magic number size (n = 21) of protonated water clusters and its implication on the hydrogen bond network structures is discussed.
Related Literature
Molecular simulation of enhanced separation of humid air components using GO–PVA nanocomposite membranes under differential pressures
Yilin Liu, Jincai Su, Fei Duan, Xin Cui, Weichao Yan, Liwen Jin
DOI: 10.1039/D2CP01411D
Molecular investigation of the dual inhibition mechanism for targeted P53 regulator MDM2/MDMX inhibitors
Xiaoyu Zhao, Danyang Xiong, Song Luo, Lili Duan
DOI: 10.1039/D2CP01780F
pH dependent reactivity of boehmite surfaces from first principles molecular dynamics
William Smith, Maxime Pouvreau, Kevin Rosso
DOI: 10.1039/D2CP00534D
Computational approaches for XANES, VtC-XES, and RIXS using linear-response time-dependent density functional theory based methods
Daniel R. Nascimento, Niranjan Govind
DOI: 10.1039/D2CP01132H
Correction: Modeling the heating and cooling of a chromophore after photoexcitation
Elizete Ventura, Silmar Andrade do Monte, Mariana T. do Casal, Max Pinheiro, Jr, Josene Maria Toldo
DOI: 10.1039/D2CP90104H
Photoionization of the aqueous phase: clusters, droplets and liquid jets
Bernd Winter
DOI: 10.1039/D2CP00164K
Adsorption characteristics of peptides on ω-functionalized self-assembled monolayers: a molecular dynamics study
Hari O. S. Yadav, An-Tsung Kuo, Shingo Urata, Kosuke Funahashi, Yutaka Imamura
DOI: 10.1039/D2CP01348G
The ligand field in low-crystallinity metal–organic frameworks investigated by soft X-ray core-level absorption spectroscopy
Kohei Yamagami, Hirona Yamagishi, Hiroyuki Setoyama, Arata Tanaka, Ryo Ohtani, Masaaki Ohba
DOI: 10.1039/D2CP01415G
Introduction to the themed collection on photopolymer science dedicated to Ewa Andrezejewska
Kurt Dietliker, Robert Liska, Marco Sangermano
DOI: 10.1039/D2PY90020C
You might also like
What precautions should be taken when handling 2-Methyl-2-propanyl 5-amino-2-thiophenecarboxylate (CAS: 1498311-57-1)?
When handling 2-Methyl-2-propanyl 5-amino-2-thiophenecarboxylate (CAS: 1498311-5...
What are the physical and chemical properties of 5-Bromo-1,2-dichloro-3-fluorobenzene (CAS: 1000572-93-9)?
5-Bromo-1,2-dichloro-3-fluorobenzene (CAS: 1000572-93-9) is a crystalline solid ...
How should (2R)-2-Amino-2-(4-bromophenyl)ethanol (CAS: 354153-64-3) be stored?
(2R)-2-Amino-2-(4-bromophenyl)ethanol (CAS: 354153-64-3) should be stored in a c...
What regulatory guidelines apply to Methyl 4-(aminomethyl)tetrahydro-2H-pyran-4-carboxylate hydrochloride (CAS: 362707-24-2)?
Methyl 4-(aminomethyl)tetrahydro-2H-pyran-4-carboxylate hydrochloride (CAS: 3627...
What are the main uses of 1,4-dimethyl-1H-pyrazole-5-sulfonyl chloride (CAS: 1174834-52-6)?
1,4-Dimethyl-1H-pyrazole-5-sulfonyl chloride is primarily used as an intermediat...
Is Dinaphtho[1,2-b:2',1'-d]furan (CAS: 239-69-0) safe?
Dinaphtho[1,2-b:2',1'-d]furan is generally safe when handled with appropriate pe...
What is the market or research trend for 7-Methyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione (CAS: 612-37-3)?
The market for 7-Methyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione (CAS: 612-37-3) i...
What are the physical and chemical properties of 2-(4-Chlorophenyl)malonaldehyde (CAS: 205676-17-1)?
2-(4-Chlorophenyl)malonaldehyde (CAS: 205676-17-1) is a colorless or light yello...
How is 2-Methylchrysene (CAS: 3351-32-4) typically synthesized?
2-Methylchrysene (CAS: 3351-32-4) is typically synthesized via the reaction of c...
Is N-(6-aminopyrimidin-4-yl)acetamide (CAS: 89533-23-3) safe?
N-(6-aminopyrimidin-4-yl)acetamide (CAS: 89533-23-3) is generally considered saf...
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-[2-(2-Methoxyethoxy)ethoxy]-2-methylpropane structure 2-[2-(2-Methoxyethoxy)ethoxy]-2-methylpropane structure](https://static.chemtradehub.com/structs/527/52788-79-1-71c1.webp)
![N-[(1-Ethyl-2-pyrrolidinyl)methyl]-2-hydroxy-5-sulfamoylbenzamide structure N-[(1-Ethyl-2-pyrrolidinyl)methyl]-2-hydroxy-5-sulfamoylbenzamide structure](https://static.chemtradehub.com/structs/673/67381-52-6-877f.webp)