Pulsed field ionization-ZEKE spectroscopy of 4-aminobenzonitrile–H2O. Hydrogen-bonding interaction in the amino site

Sakota, Kenji; Yamamoto, Norifumi; Ohashi, Kazuhiko; Saeki, Morihisa; Ishiuchi, Shun Ichi; Sakai, Makoto; Fujii, Masaaki; Sekiya, Hiroshi

doi:10.1039/b212035f

Cited by 20 publications

(65 citation statements)

References 21 publications

(24 reference statements)

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“…The S 1 0 0 band of each cluster is still well resolved from the other transitions, ensuring selective excitation of the CN isomer to its S 1 0 0 origin under these conditions, as also confirmed by the previously reported hole-burning spectra. 39,43 Thus, the time-resolved spectroscopy is carried out by fixing n exc to the S 1 0 0 band of the CN isomer. ) arising from the shorter laser pulse duration.…”

Section: Resultsmentioning

confidence: 99%

“…n exc and n ion are tuned to 33 678 (S 1 0 0 ) and 32 780 cm À1 for resonant ionization of the 4ABN-W(CN) isomer, respectively. 36,37,[39][40][41][57][58][59] Thus, according to the reported photoionization efficiency curve, the maximum internal energy of generated 4ABN + -W(CN) cation is 1238 cm À1 with respect to its ionization energy of 65 220 cm À1 .…”

Section: Methodsmentioning

confidence: 99%

“…34 The important aspect of this combined experimental and computational approach is that the MD simulations could precisely be calibrated by the accurate reproduction of the measured TRIR spectra. 39 The latter can be detected only by fluorescence spectroscopy and thus can be neglected in this work. 4ABN-W(CN) holds its binding motif by excitation into S 1 , but shows the water migration from the CN to the NH 2 site upon ionization.…”

Section: Introductionmentioning

confidence: 99%

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Single water solvation dynamics in the 4-aminobenzonitrile–water cluster cation revealed by picosecond time-resolved infrared spectroscopy

Miyazaki

Nakamura

Wohlgemuth

et al. 2015

Phys. Chem. Chem. Phys.

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The dynamics of a solvent is important for many chemical and biological processes. Here, the migration dynamics of a single water molecule is triggered by the photoionization of the 4-aminobenzonitrile-water (4ABN-W) cluster and monitored in real time by picosecond time-resolved IR (ps TRIR) spectroscopy. In the neutral cluster, water is hydrogen-bonded to the CN group. When this CN-bound cluster is selectively ionized with an excess energy of 1238 cm À1, water migrates with a lifetime of t = 17 ps from the CN to the NH 2 group, forming a more stable 4ABN + -W(NH) isomer with a yield of unity. By decreasing the ionization excess energy, the yield of the CN -NH 2 reaction is reduced. The relatively slow migration in comparison to the ionization-induced solvent dynamics in the related acetanilide-water cluster cation (t = 5 ps) is discussed in terms of the internal excess energy after photoionization and the shape of the potential energy surface.

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Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Single water solvation dynamics in the 4-aminobenzonitrile–water cluster cation revealed by picosecond time-resolved infrared spectroscopy

Miyazaki

Nakamura

Wohlgemuth

et al. 2015

Phys. Chem. Chem. Phys.

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“…[12][13][14][15] The isomer of the NH 2 donor turned out to give the most stable structure and the neutral structure of 4ABN-W 1 isomers was confirmed based on laser-induced fluorescence (LIF) spectra.…”

mentioning

confidence: 99%

“…Namely, while aniline has only one binding site (amino), 4ABN has two: amino and cyano group. [12][13][14][15] Which site will be preferentially solvated with water? For the last 20 years, many experimental and theoretical studies on neutral 4ABN and 4ABN-W 1 isomers have been carried out.…”

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confidence: 99%

Photodissociation Dynamics of 4-Aminobenzonitrile⁺(Water)_nClusters

Lee¹,

Nam²,

Park³

et al. 2008

Bulletin of the Korean Chemical Society

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The photodissociation dynamics of 4-aminobenzonitrile + (water)n (4ABN + Wn) (n = 1-18) clusters was investigated using a home-built linear-tandem time-of-flight (TOF) mass spectrometer consisting of two stages. Massselected cluster cations (n = 8-18) were irradiated by photons with energies ranging from 2.15 to 2.95 eV in the field-free region at the second stage. The average numbers of ejected water molecules were obtained at various photon energies from the photofragmentation mass spectra, from which the average binding energies of water molecules were estimated. Also, the optimum structures of the clusters and binding energies of the water molecules were suggested via theoretical calculations. The local excitation (LE) band observed in the photodissociation spectra of the 4ABN + Wn (n = 1-3) clusters and 4ABN2+ shifted to blue with increase in the number of solvated water molecules.

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Solvent Migration in Microhydrated Aromatic Aggregates: Ionization‐Induced Site Switching in the 4‐Aminobenzonitrile–Water Cluster

Nakamura

Schmies

Patzer

et al. 2014

Chemistry A European J

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The dependence of the preferred microhydration sites of 4-aminobenzonitrile (4ABN) on electronic excitation and ionization is determined through IR spectroscopy of its clusters with water (W) in a supersonic expansion and through quantum chemical calculations. IR spectra of neutral 4ABN and two isomers of its hydrogen-bonded (H-bonded) 4ABN-W complexes are obtained in the ground and first excited singlet states (S0, S1) through IR depletion spectroscopy associated with resonance-enhanced multiphoton ionization. Spectral analysis reveals that electronic excitation does not change the H-bonding motif of each isomer, that is, H2O binding either to the CN or the NH site of 4ABN, denoted as 4ABN-W(CN) and 4ABN-W(NH), respectively. The IR spectra of 4ABN(+)-W in the doublet cation ground electronic state (D0) are measured by generating them either in an electron ionization source (EI-IR) or through resonant multiphoton ionization (REMPI-IR). The EI-IR spectrum shows only transitions of the most stable isomer of the cation, which is assigned to 4ABN(+)-W(NH). The REMPI-IR spectrum obtained through isomer-selective resonant photoionization of 4ABN-W(NH) is essentially the same as the EI-IR spectrum. The REMPI-IR spectrum obtained by ionizing 4ABN-W(CN) is also similar to that of the 4ABN(+)-W(NH) isomer, but differs from that calculated for 4ABN(+)-W(CN), indicating that the H2O ligand migrates from the CN to the NH site upon ionization with a yield of 100%. The mechanism of this CN→NH site-switching reaction is discussed in the light of the calculated potential energy surface and the role of intracluster vibrational energy redistribution.

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Pulsed field ionization-ZEKE spectroscopy of 4-aminobenzonitrile–H2O. Hydrogen-bonding interaction in the amino site

Cited by 20 publications

References 21 publications

Single water solvation dynamics in the 4-aminobenzonitrile–water cluster cation revealed by picosecond time-resolved infrared spectroscopy

Single water solvation dynamics in the 4-aminobenzonitrile–water cluster cation revealed by picosecond time-resolved infrared spectroscopy

Photodissociation Dynamics of 4-Aminobenzonitrile⁺(Water)_nClusters

Solvent Migration in Microhydrated Aromatic Aggregates: Ionization‐Induced Site Switching in the 4‐Aminobenzonitrile–Water Cluster

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Pulsed field ionization-ZEKE spectroscopy of 4-aminobenzonitrile–H2O. Hydrogen-bonding interaction in the amino site

Cited by 20 publications

References 21 publications

Single water solvation dynamics in the 4-aminobenzonitrile–water cluster cation revealed by picosecond time-resolved infrared spectroscopy

Single water solvation dynamics in the 4-aminobenzonitrile–water cluster cation revealed by picosecond time-resolved infrared spectroscopy

Photodissociation Dynamics of 4-Aminobenzonitrile+(Water)nClusters

Solvent Migration in Microhydrated Aromatic Aggregates: Ionization‐Induced Site Switching in the 4‐Aminobenzonitrile–Water Cluster

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Photodissociation Dynamics of 4-Aminobenzonitrile⁺(Water)_nClusters