Infrared Spectroscopic Evidence for Protonated Water Clusters Forming Nanoscale Cages.

Miyazaki, Makoto; Fujii, Asuka; Ebata, Takayuki; Mikami, Naohiko

doi:10.1002/chin.200431006

Cited by 87 publications

(154 citation statements)

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“…39͒ and a production run, sampling the micro-canonical ensemble, of 100 ps for the small clusters ͓H + ͑H 2 O͒ n ͑n = 2 -10͔͒ and 50 ps for the "magic" protonated H + ͑H 2 O͒ 21 cluster. In the experimental studies, 31,[34][35][36] the exact temperatures of the water clusters are either unknown or uncertain. It is estimated that the temperature is in the range of 170± 20 K for the magic protonated water clusters.…”

Section: Methodsmentioning

confidence: 99%

“…It is estimated that the temperature is in the range of 170± 20 K for the magic protonated water clusters. 30,34,[40][41][42] Thus in the current work, we have simulated the cluster H + ͑H 2 O͒ 21 at 100, 125, 150, 175, and 200 K for comparison. To properly sample the high frequency vibrational modes in the system, the time step of integration is set to 0.5 fs, although a shorter time step of 0.2 fs is also tested ͓see EPAPS ͑Ref.…”

Section: Methodsmentioning

confidence: 99%

“…In this study, we carry out SCC-DFTB calculations for the IR spectra of various protonated water clusters in the gas phase and compare the results to experimental spectra, which only became available very recently. [30][31][32][33][34][35][36][37] The experimental spectra exhibit different signatures for protonated water clusters of different sizes as well as for their neutral counterparts. Therefore, these characteristic signatures can be used to probe the possible existence and structure of a ͑protonated/ neutral͒ water network in the active site of enzymes.…”

Section: ͑4͒mentioning

confidence: 99%

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The vibrational spectra of protonated water clusters: A benchmark for self-consistent-charge density-functional tight binding

Cui

2007

The Journal of Chemical Physics

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The vibrational spectra of protonated water clusters: A benchmark for selfconsistent-charge density-functional tight binding AbstractProton transfers are involved in many chemical processes in solution and in biological systems. Although water molecules have been known to transiently facilitate proton transfers, the possibility that water molecules may serve as the "storage site" for proton in biological systems has only been raised in recent years. To characterize the structural and possibly the dynamic nature of these protonated water clusters, it is important to use effective computational techniques to properly interpret experimental spectroscopic measurements of condensed phase systems. Bearing this goal in mind, we systematically benchmark the self-consistent-charge density-functional tight-binding �SCC-DFTB� method for the description of vibrational spectra of protonated water clusters in the gas phase, which became available only recently with infrared multiphoton photodissociation and infrared predissociation spectroscopic experiments. It is found that SCC-DFTB qualitatively reproduces the important features in the vibrational spectra of protonated water clusters, especially concerning the characteristic signatures of clusters of various sizes. In agreement with recent ab initio molecular dynamics studies, it is found that dynamical effects play an important role in determining the vibrational properties of these water clusters. Considering computational efficiency, these benchmark calculations suggest that the SCC-DFTB/molecular mechanical approach can be an effective tool for probing the structural and dynamic features of protonated water molecules in biomolecular systems. The vibrational spectra of protonated water clusters: A benchmark for self-consistent-charge density-functional tight binding Proton transfers are involved in many chemical processes in solution and in biological systems. Although water molecules have been known to transiently facilitate proton transfers, the possibility that water molecules may serve as the "storage site" for proton in biological systems has only been raised in recent years. To characterize the structural and possibly the dynamic nature of these protonated water clusters, it is important to use effective computational techniques to properly interpret experimental spectroscopic measurements of condensed phase systems. Bearing this goal in mind, we systematically benchmark the self-consistent-charge density-functional tight-binding ͑SCC-DFTB͒ method for the description of vibrational spectra of protonated water clusters in the gas phase, which became available only recently with infrared multiphoton photodissociation and infrared predissociation spectroscopic experiments. It is found that SCC-DFTB qualitatively reproduces the important features in the vibrational spectra of protonated water clusters, especially concerning the characteristic signatures of clusters of various sizes. In agreement with recent ab initio molecular dynamics studies, it is found that dynamic...

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: ͑4͒mentioning

confidence: 99%

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The vibrational spectra of protonated water clusters: A benchmark for self-consistent-charge density-functional tight binding

Cui

2007

The Journal of Chemical Physics

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“…Experimentally, the IR spectra are being used to identify the geometrical structure of small clusters. [10,11,13,22,23] At the same time, theoretical IR spectra of water clusters are frequently simulated based on quantum-chemical computations to help determine the molecular structure of water clusters through comparing with experimental results. [5,6,[24][25][26] Regarding quantum-chemical studies of vibrations of larger clusters, the IR spectra of different (H 2 O) 20 isomers were calculated by Fanourgakis et al at the level of MP2 theory, where they demonstrated the different spectral features for the isomers and that these features could be related to the spectra of their constituent fragments.…”

Section: Introductionmentioning

confidence: 99%

Fingerprints in IR OH vibrational spectra of H2O clusters from different H-bond conformations by means of quantum-chemical computations

Liu

Ojamäe

2014

J Mol Model

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Abstract:The thermodynamic stabilities and IR spectra of the three water clusters (H 2 O) 20, (H 2 O) 54, and (H 2 O) 100 are studied by quantum-chemical computations. After full optimization of (H 2 O) 20,54,100 structures using the hybrid density functional B3LYP together with the 6-31+G(d, p) basis set, the electronic energies, zero-point energies, internal energies, enthalpies, entropies, and Gibbs free energies of the water clusters at 298 K are investigated. Furthermore, the OH stretching vibrational IR spectra of water molecules in (H 2 O) 20,54,100 are simulated and split into sub-spectra for different H-bond groups depending on the conformations of the hydrogen bonds. From the computed spectra the different spectroscopic fingerprint features of water molecules in different H-bond conformations in the water clusters are inferred.2

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“…The information on the amount of water available for the hydrolysis of silanes and subsequent condensation has been studied by several spectroscopic techniques, such as FTIR [27][28][29] , Raman [30][31] , UV-vis, NMR 32 , neutron scattering, etc. [33][34] .…”

Section: Introductionmentioning

confidence: 99%

Studies of Wear and Tear and Hydrogen Bonding in Dendrimeric Fluorinated Polysilsequioxanes Coatings on an Aluminum Surface

Tiwari

Liskiewicz

Hihara

2016

Ind. Eng. Chem. Res.

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Infrared Spectroscopic Evidence for Protonated Water Clusters Forming Nanoscale Cages.

Cited by 87 publications

References 1 publication

The vibrational spectra of protonated water clusters: A benchmark for self-consistent-charge density-functional tight binding

The vibrational spectra of protonated water clusters: A benchmark for self-consistent-charge density-functional tight binding

Fingerprints in IR OH vibrational spectra of H2O clusters from different H-bond conformations by means of quantum-chemical computations

Studies of Wear and Tear and Hydrogen Bonding in Dendrimeric Fluorinated Polysilsequioxanes Coatings on an Aluminum Surface

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