Structures and infrared photodissociation of [(aniline)-(methanol)-(water)2]+

Hyun Wook Choi; Kuk Ki Kim; Bong Gyu Jeong; Jae Kyu Song; Seung Min Park

doi:10.1016/j.saa.2019.05.024

Structures and infrared photodissociation of [(aniline)-(methanol)-(water)₂]⁺

Hyun Wook Choi, Kuk Ki Kim, Bong Gyu Jeong, Jae Kyu Song, Seung Min Park

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

The structures of [(aniline)-(methanol)-(water)₂]⁺ were investigated by infrared spectroscopy coupled with linear tandem mass spectrometry. We suggest the most stable structure of [(aniline)-(methanol)-(water)₂]⁺ through infrared photodissociation spectra supported by the density functional theory calculations at the level of ωB97X-D/cc-pVQZ. Methanol and one water molecule formed hydrogen bonding with the amino group of aniline, while the other water formed hydrogen bonding with methanol. Upon infrared excitation of [(aniline)-(methanol)-(water)₂]⁺, the water molecule connected to methanol turned out to be preferentially ejected, although the total internal energy in the cluster ion was large enough to dissociate other solvent molecules. This unique dissociation feature was attributed to the significant difference in the dissociation rates as obtained by the Rice-Ramsperger-Kassel-Marcus theory calculations as well as structural restriction.

Original language	English
Article number	117119
Journal	Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume	220
DOIs	https://doi.org/10.1016/j.saa.2019.05.024
Publication status	Published - 5 Sept 2019

Bibliographical note

Publisher Copyright:
© 2019

Keywords

Cluster
DFT and RRKM calculation
IR spectroscopy
Molecular structure

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10.1016/j.saa.2019.05.024

Cite this

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title = "Structures and infrared photodissociation of [(aniline)-(methanol)-(water)2]+ ",

abstract = "The structures of [(aniline)-(methanol)-(water)2]+ were investigated by infrared spectroscopy coupled with linear tandem mass spectrometry. We suggest the most stable structure of [(aniline)-(methanol)-(water)2]+ through infrared photodissociation spectra supported by the density functional theory calculations at the level of ωB97X-D/cc-pVQZ. Methanol and one water molecule formed hydrogen bonding with the amino group of aniline, while the other water formed hydrogen bonding with methanol. Upon infrared excitation of [(aniline)-(methanol)-(water)2]+, the water molecule connected to methanol turned out to be preferentially ejected, although the total internal energy in the cluster ion was large enough to dissociate other solvent molecules. This unique dissociation feature was attributed to the significant difference in the dissociation rates as obtained by the Rice-Ramsperger-Kassel-Marcus theory calculations as well as structural restriction.",

keywords = "Cluster, DFT and RRKM calculation, IR spectroscopy, Molecular structure",

author = "Choi, {Hyun Wook} and Kim, {Kuk Ki} and Jeong, {Bong Gyu} and Song, {Jae Kyu} and Park, {Seung Min}",

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T1 - Structures and infrared photodissociation of [(aniline)-(methanol)-(water)2]+

AU - Choi, Hyun Wook

AU - Kim, Kuk Ki

AU - Jeong, Bong Gyu

AU - Song, Jae Kyu

AU - Park, Seung Min

PY - 2019/9/5

Y1 - 2019/9/5

N2 - The structures of [(aniline)-(methanol)-(water)2]+ were investigated by infrared spectroscopy coupled with linear tandem mass spectrometry. We suggest the most stable structure of [(aniline)-(methanol)-(water)2]+ through infrared photodissociation spectra supported by the density functional theory calculations at the level of ωB97X-D/cc-pVQZ. Methanol and one water molecule formed hydrogen bonding with the amino group of aniline, while the other water formed hydrogen bonding with methanol. Upon infrared excitation of [(aniline)-(methanol)-(water)2]+, the water molecule connected to methanol turned out to be preferentially ejected, although the total internal energy in the cluster ion was large enough to dissociate other solvent molecules. This unique dissociation feature was attributed to the significant difference in the dissociation rates as obtained by the Rice-Ramsperger-Kassel-Marcus theory calculations as well as structural restriction.

AB - The structures of [(aniline)-(methanol)-(water)2]+ were investigated by infrared spectroscopy coupled with linear tandem mass spectrometry. We suggest the most stable structure of [(aniline)-(methanol)-(water)2]+ through infrared photodissociation spectra supported by the density functional theory calculations at the level of ωB97X-D/cc-pVQZ. Methanol and one water molecule formed hydrogen bonding with the amino group of aniline, while the other water formed hydrogen bonding with methanol. Upon infrared excitation of [(aniline)-(methanol)-(water)2]+, the water molecule connected to methanol turned out to be preferentially ejected, although the total internal energy in the cluster ion was large enough to dissociate other solvent molecules. This unique dissociation feature was attributed to the significant difference in the dissociation rates as obtained by the Rice-Ramsperger-Kassel-Marcus theory calculations as well as structural restriction.

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