Infrared Spectra and Hydrogen‐Bonded Network Structures of Large Protonated Water Clusters H+(H2O)n (n=20–200)

Mizuse, Kenta; Mikami, Naohiko; Fujii, Asuka

doi:10.1002/ange.201003662

Cited by 9 publications

(7 citation statements)

References 34 publications

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“…The bias towards donated rather than accepted hydrogen bonds, within the two-shell H 21 O 10 + ion cluster, requires that this hydrated ion must be surrounded by a zone of broken hydrogen bonds. This is confirmed by infrared spectra that show that the presence of an H 3 O + ion extends to affect the hydrogen bonding of at least 100 surrounding water molecules (Mizuse et al 2007). almost back to their values (95-98%) in the water molecule (Fig.…”

Section: Figure 5 the H 2 O With 'Free' Dangling O-h (A1) Held By Twmentioning

confidence: 80%

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2009

WATER

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SummaryThere is considerable disagreement over whether the gas/liquid surface of water is positive due to the presence of surface-active hydrogen ions or negative due to the presence of surface-active hydroxyl ions. Much has been written and many experimental and simulation studies have been undertaken. We critically analyze these studies to establish what is known unambiguously and what assumptions underlie these opposite views. The conclusion reached after this examination is that there is much misunderstanding over the strength of the evidence for hydrogen ions being surface active and less support for the positive surface than generally regarded. The surface of neutral water is negatively charged.

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Section: Figure 5 the H 2 O With 'Free' Dangling O-h (A1) Held By Twmentioning

confidence: 80%

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2009

WATER

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“…[2][3][4][5] The proton transfer reaction was most widely studied in various forms of water, i.e. in water clusters, [6][7][8][9][10][11][12][13][14][15][16][17] liquid water 18 or ices. 19,20 The proton transfer in water belongs among the fastest chemical processes -the estimates for the H2O + lifetime are below 100 fs.…”

Section: Introductionmentioning

confidence: 99%

Ionization of Ammonia Nanoices with Adsorbed Methanol Molecules

et al. 2018

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Large ammonia clusters represent a model system of ices which are omnipresent throughout the space. The interaction of ammonia ices with other hydrogen-boding molecules such as methanol or water and their behavior upon an ionization are thus relevant in the astrochemical context. In this study, ammonia clusters (NH3)N with the mean size N¯ ≈230 were prepared in molecular beams and passed through a pickup cell in which methanol molecules were adsorbed. At the highest exploited pickup pressures, the average composition of (NH3)N(CH3OH)M clusters was estimated to be N:M≈ 210:10. On the other hand, the electron ionization of these clusters yielded about 75% of methanol-containing fragments (NH3)n(CH3OH)mH + compared to 25% contribution of pure ammonia (NH3)nH + ions. Based on this substantial disproportion, we propose the following ionization mechanism: The prevailing ammonia is ionized in most cases, resulting in NH + 4 core solvated most likely with four ammonia molecules, yielding the well-known "magic number" structure (NH 3 ) 4 NH + 4 .The methanol molecules exhibit strong propensity for sticking to the fragment ion. We have also considered mechanisms of intracluster reactions. In most cases, proton transfer between ammonia units take place. The theoretical calculations suggested the proton transfer either from the methyl group or from the hydroxyl group of the ionized methanol molecule to ammonia to be the energetically open channels. However, the experiments with selectively deuterated methanols did not show any evidence for the D + transfer from the CD 3 group. The proton transfer from the hydroxyl group could not be excluded entirely nor confirmed unambiguously by the experiment.

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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%

“…For example, O-H band from hydrogen bonded water is analysed in the region between 3,200 and 3,800 cm -1 39 , while, in fingerprint region, the O-H bond appears between 940 and 980 cm -1 in silanol, between 910 and 930 cm -1 in epoxy and between 870 and 950 cm -1 in pure alcohols. Mizuse et al 28,40 in a series of articles demonstrated that O-H bond vibration frequency, intensity, peak shape and position vary as a function of water molecule clustering and the nature of the hydrogen bond existing with or between the clusters.…”

Section: Introductionmentioning

confidence: 99%