Infrared photodissociation spectroscopy of [Aniline-(Water)n]+ (n = 1-8): Structural change from branched and cyclic to proton-transferred forms

Yoshiya Inokuchi, Kazuhiko Ohashi, Yoshiki Honkawa, Norifumi Yamamoto, Hiroshi Sekiya, Nobuyuki Nishi

Research output: Contribution to journalArticle

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Abstract

Infrared photodissociation spectra of [aniline-(H2O)n]+ (n = 1-8) are measured in the 2700-3800 cm-1 region. The spectra are interpreted with the aid of density functional theory calculations. The n = 1 ion has an N-H⋯O hydrogen bond. The spectrum of the n = 2 ion demonstrates a large perturbation to both of the NH oscillators, indicating the 1-1 structure where each NH bond is bound to a water molecule. For the n = 3 ion, the calculated spectrum of the 2-1 branched structure coincides well with the observed one. For the n = 4 ion, there exist three strong bands at 2960, 3100, and 3430 cm-1, as well as a very weak one at 3550 cm-1. The observed spectrum in the 3600-3800 cm-1 region is decomposed into four bands centered at 3640, 3698, 3710, and 3734 cm-1. The 2-2 branched isomer is responsible for all the features except the 3550 and 3710 cm-1 bands. These two bands are due to another isomer with a five-membered ring. An infrared band characteristic of the n = 5 ion appears at 3684 cm-1, which is not seen in the spectra of the n = 1-4 ions. This band is indicative of a ring structure and assigned to the free OH stretching vibration of the three-coordinated (double acceptor-single donor) H2O. The n = 5 ion has the five-membered ring structure with the fifth water molecule bound to the terminal (double acceptor) H2O. The observed spectra of the n = ions show features quite different from those of the n = 1-5 ions; a very strong and broad band emerges around 3400 cm-1, while no prominent bands appear below 3200 cm-1. It is suggested that the n = 6-8 ions have proton-transferred structures.

Original languageEnglish
Pages (from-to)4230-4237
Number of pages8
JournalJournal of Physical Chemistry A
Volume107
Issue number21
DOIs
Publication statusPublished - May 29 2003

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Photodissociation
aniline
photodissociation
Protons
Spectroscopy
Ions
Infrared radiation
protons
Water
water
spectroscopy
ions
ring structures
Isomers
isomers
Molecules
Stretching
Density functional theory
molecules
Hydrogen bonds

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cite this

Infrared photodissociation spectroscopy of [Aniline-(Water)n]+ (n = 1-8) : Structural change from branched and cyclic to proton-transferred forms. / Inokuchi, Yoshiya; Ohashi, Kazuhiko; Honkawa, Yoshiki; Yamamoto, Norifumi; Sekiya, Hiroshi; Nishi, Nobuyuki.

In: Journal of Physical Chemistry A, Vol. 107, No. 21, 29.05.2003, p. 4230-4237.

Research output: Contribution to journalArticle

Inokuchi, Yoshiya ; Ohashi, Kazuhiko ; Honkawa, Yoshiki ; Yamamoto, Norifumi ; Sekiya, Hiroshi ; Nishi, Nobuyuki. / Infrared photodissociation spectroscopy of [Aniline-(Water)n]+ (n = 1-8) : Structural change from branched and cyclic to proton-transferred forms. In: Journal of Physical Chemistry A. 2003 ; Vol. 107, No. 21. pp. 4230-4237.
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abstract = "Infrared photodissociation spectra of [aniline-(H2O)n]+ (n = 1-8) are measured in the 2700-3800 cm-1 region. The spectra are interpreted with the aid of density functional theory calculations. The n = 1 ion has an N-H⋯O hydrogen bond. The spectrum of the n = 2 ion demonstrates a large perturbation to both of the NH oscillators, indicating the 1-1 structure where each NH bond is bound to a water molecule. For the n = 3 ion, the calculated spectrum of the 2-1 branched structure coincides well with the observed one. For the n = 4 ion, there exist three strong bands at 2960, 3100, and 3430 cm-1, as well as a very weak one at 3550 cm-1. The observed spectrum in the 3600-3800 cm-1 region is decomposed into four bands centered at 3640, 3698, 3710, and 3734 cm-1. The 2-2 branched isomer is responsible for all the features except the 3550 and 3710 cm-1 bands. These two bands are due to another isomer with a five-membered ring. An infrared band characteristic of the n = 5 ion appears at 3684 cm-1, which is not seen in the spectra of the n = 1-4 ions. This band is indicative of a ring structure and assigned to the free OH stretching vibration of the three-coordinated (double acceptor-single donor) H2O. The n = 5 ion has the five-membered ring structure with the fifth water molecule bound to the terminal (double acceptor) H2O. The observed spectra of the n = ions show features quite different from those of the n = 1-5 ions; a very strong and broad band emerges around 3400 cm-1, while no prominent bands appear below 3200 cm-1. It is suggested that the n = 6-8 ions have proton-transferred structures.",
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T1 - Infrared photodissociation spectroscopy of [Aniline-(Water)n]+ (n = 1-8)

T2 - Structural change from branched and cyclic to proton-transferred forms

AU - Inokuchi, Yoshiya

AU - Ohashi, Kazuhiko

AU - Honkawa, Yoshiki

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AU - Sekiya, Hiroshi

AU - Nishi, Nobuyuki

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N2 - Infrared photodissociation spectra of [aniline-(H2O)n]+ (n = 1-8) are measured in the 2700-3800 cm-1 region. The spectra are interpreted with the aid of density functional theory calculations. The n = 1 ion has an N-H⋯O hydrogen bond. The spectrum of the n = 2 ion demonstrates a large perturbation to both of the NH oscillators, indicating the 1-1 structure where each NH bond is bound to a water molecule. For the n = 3 ion, the calculated spectrum of the 2-1 branched structure coincides well with the observed one. For the n = 4 ion, there exist three strong bands at 2960, 3100, and 3430 cm-1, as well as a very weak one at 3550 cm-1. The observed spectrum in the 3600-3800 cm-1 region is decomposed into four bands centered at 3640, 3698, 3710, and 3734 cm-1. The 2-2 branched isomer is responsible for all the features except the 3550 and 3710 cm-1 bands. These two bands are due to another isomer with a five-membered ring. An infrared band characteristic of the n = 5 ion appears at 3684 cm-1, which is not seen in the spectra of the n = 1-4 ions. This band is indicative of a ring structure and assigned to the free OH stretching vibration of the three-coordinated (double acceptor-single donor) H2O. The n = 5 ion has the five-membered ring structure with the fifth water molecule bound to the terminal (double acceptor) H2O. The observed spectra of the n = ions show features quite different from those of the n = 1-5 ions; a very strong and broad band emerges around 3400 cm-1, while no prominent bands appear below 3200 cm-1. It is suggested that the n = 6-8 ions have proton-transferred structures.

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