Journal ArticleDOI
IR spectrum of the benzene–water cation: direct evidence for a hydrogen-bonded charge–dipole complex
Nicola Solcà,Otto Dopfer +1 more
TLDR
In this paper, the infrared spectrum of the benzene-water cation, C6H6+−H2O, was recorded in the O−H stretch region to obtain the first experimental information about its geometry and interaction strength.About:
This article is published in Chemical Physics Letters.The article was published on 2001-10-19. It has received 82 citations till now. The article focuses on the topics: Hydrogen bond & Infrared spectroscopy.read more
Citations
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Journal ArticleDOI
IR Spectroscopy of Microsolvated Aromatic Cluster Ions: Ionization-Induced Switch in Aromatic Molecule–Solvent Recognition
TL;DR: In this article, an electron impact cluster ion source was used to generate the most stable isomer of a given cluster ion independent of its geometry, implying an ionization-induced switch in the preferred aromatic molecule-solvent recognition motif.
Journal ArticleDOI
Infrared Laser Spectroscopy of Mass-Selected Carbocations
TL;DR: In new work described here, a pulsed-discharge supersonic-nozzle ion source produces higher densities of carbocations at low temperatures (20-100 K) and mass-selected photodissociation spectroscopy and the method of rare gas "tagging", together with new broadly tunable infrared OPO lasers, produce IR spectra for a variety of small carbocations.
Journal ArticleDOI
Probing Solvation Dynamics around Aromatic and Biological Molecules at the Single-Molecular Level
Otto Dopfer,Masaaki Fujii +1 more
TL;DR: This review describes the development and application of a new experimental approach, namely, picosecond time-resolved pump-probe infrared spectroscopy of size- and isomer-selected aromatic clusters, in which for the first time the dynamics of a single individual solvent molecule can be followed in real time.
Journal ArticleDOI
Spectroscopic identification of oxonium and carbenium ions of protonated phenol in the gas phase: IR spectra of weakly bound C6H7O+ -L dimers (L = Ne, Ar, N2).
Nicola Solcà,Otto Dopfer +1 more
TL;DR: The spectroscopic and theoretical results elucidate the effect of protonation on the structural properties of phenol and provide a sensitive probe of the activating and ortho/para directing nature of the OH group observed in electrophilic aromatic substitution reactions.
Journal ArticleDOI
Infrared spectroscopy of hydrated benzene cluster cations, [C6H6-(H2O)n]+(n = 1–6): Structural changes upon photoionization and proton transfer reactions
Abstract: Infrared (IR) spectra of benzene–(water)n cluster cations (Bz–Wn)+
(n=1–6) in the OH and CH stretching vibrational region were observed in order to investigate their structure and reactivity The cluster cations were prepared by two different production methods: one is due to collision between bare benzene cations and water clusters; and the other utilizes resonance enhanced multiphoton ionization (REMPI) of neutral clusters The former method prefers the production of the most stable isomer cluster cations, while the latter would reflect the Franck-Condon restriction in the ionization process The structures of the n=1 and n=2 clusters were determined on the basis of the comparison between the IR spectra and density functional theory (DFT) calculations In the n=1 cluster cation, the oxygen atom of the water molecule is located in the benzene ring plane and coordinates to the benzene moiety by two identical CH–O hydrogen bonds The IR spectra of the n=2 cluster cation showed absorption bands arising from two different types of isomers: one has a hydrogen-bonded water dimer interacting with the benzene cation; in the other isomer two water molecules are independently bound to the benzene cation The production ratio between the isomers was found to strongly depend on the cluster ion preparation methods Except for the case of the n=2 cluster, the cluster cations prepared by the two different methods gave identical IR spectra This means that quite extensive rearrangements of the cluster structure occur upon ionization of the neutral clusters, leading to the most stable form of the cluster cations The spectral features of the n=3 cluster cation are very similar to the n=2 cluster, suggesting similar structures among these clusters Higher clusters larger than the n=3 cluster showed quite different IR spectra from those of the n≤3 clusters, but their spectral features are very similar to those of hydrated clusters of protonated species, X–H+–(H2O)n, indicating that proton transfer reactions from the benzene cation to the water moiety occur in the larger clusters than those with n=3
References
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Journal ArticleDOI
Molecular Clusters of π-Systems: Theoretical Studies of Structures, Spectra, and Origin of Interaction Energies
Journal ArticleDOI
Benzene forms hydrogen bonds with water.
Sakae Suzuki,Peter G. Green,Roger E. Bumgarner,Siddharth Dasgupta,William A. Goddard,Geoffrey A. Blake +5 more
TL;DR: Fully rotationally resolved spectra of three isotopic species of 1:1 clusters of benzene with water were fit to yield moments of inertia that demonstrate unambiguously that water is positioned above the benzene plane in nearly free internal rotation with both hydrogen atoms pointing toward the π cloud.
Journal ArticleDOI
Size-Specific Infrared Spectra of Benzene-(H2O)n Clusters (n = 1 through 7): Evidence for Noncyclic (H2O)n Structures
TL;DR: Resonant ion-dip infrared spectroscopy has been used to record size-specific infrared spectra of C6H6-(H2O)n clusters with n = 1 through 7 in the O—H stretch region, and new transitions have been assigned to double donor O-H stretches associated with the formation of a more compact, noncyclic structure beginning with (H1O)6.
Related Papers (5)
IR Spectroscopy of Microsolvated Aromatic Cluster Ions: Ionization-Induced Switch in Aromatic Molecule–Solvent Recognition
Microsolvation of the Phenol Cation (Ph+) in Nonpolar Environments: Infrared Spectra of Ph+−Ln (L = He, Ne, Ar, N2, CH4)†
Nicola Solcà and,Otto Dopfer +1 more