Structures of aniline(pyrrole)+, aniline(ethanol)+, and aniline-(benzene)+

Madhusudan Roy; Mohammad Alauddin; Jae Kyu Song; Seung Min Park

doi:10.1016/j.saa.2018.07.002

Structures of aniline(pyrrole)⁺, aniline(ethanol)⁺, and aniline-(benzene)⁺

Madhusudan Roy, Mohammad Alauddin, Jae Kyu Song, Seung Min Park

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

Abstract

Molecular structures of aniline(pyrrole)⁺, aniline(ethanol)⁺, and aniline(benzene)⁺ produced via resonance two-photon ionization at 266 nm were analyzed by infrared predissociation spectroscopy coupled with tandem mass spectrometry. Structural optimization and frequency calculation using density functional theory were carried out to suggest the most probable isomers which are in good agreement with the observed infrared absorption spectra. Intermolecular bonds in the cluster ions were formed such that the electronegative oxygen atom of the solvent molecule or the pi electron of the aromatic ring forms a hydrogen bonding to N–H of aniline.

Original language	English
Pages (from-to)	665-669
Number of pages	5
Journal	Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume	204
DOIs	https://doi.org/10.1016/j.saa.2018.07.002
Publication status	Published - 5 Nov 2018

Bibliographical note

Publisher Copyright:
© 2018

Keywords

Cluster
DFT
Infrared spectroscopy
Molecular structure

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10.1016/j.saa.2018.07.002

Cite this

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title = "Structures of aniline(pyrrole)+, aniline(ethanol)+, and aniline-(benzene)+ ",

abstract = "Molecular structures of aniline(pyrrole)+, aniline(ethanol)+, and aniline(benzene)+ produced via resonance two-photon ionization at 266 nm were analyzed by infrared predissociation spectroscopy coupled with tandem mass spectrometry. Structural optimization and frequency calculation using density functional theory were carried out to suggest the most probable isomers which are in good agreement with the observed infrared absorption spectra. Intermolecular bonds in the cluster ions were formed such that the electronegative oxygen atom of the solvent molecule or the pi electron of the aromatic ring forms a hydrogen bonding to N–H of aniline.",

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T1 - Structures of aniline(pyrrole)+, aniline(ethanol)+, and aniline-(benzene)+

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AU - Alauddin, Mohammad

AU - Song, Jae Kyu

AU - Park, Seung Min

PY - 2018/11/5

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N2 - Molecular structures of aniline(pyrrole)+, aniline(ethanol)+, and aniline(benzene)+ produced via resonance two-photon ionization at 266 nm were analyzed by infrared predissociation spectroscopy coupled with tandem mass spectrometry. Structural optimization and frequency calculation using density functional theory were carried out to suggest the most probable isomers which are in good agreement with the observed infrared absorption spectra. Intermolecular bonds in the cluster ions were formed such that the electronegative oxygen atom of the solvent molecule or the pi electron of the aromatic ring forms a hydrogen bonding to N–H of aniline.

AB - Molecular structures of aniline(pyrrole)+, aniline(ethanol)+, and aniline(benzene)+ produced via resonance two-photon ionization at 266 nm were analyzed by infrared predissociation spectroscopy coupled with tandem mass spectrometry. Structural optimization and frequency calculation using density functional theory were carried out to suggest the most probable isomers which are in good agreement with the observed infrared absorption spectra. Intermolecular bonds in the cluster ions were formed such that the electronegative oxygen atom of the solvent molecule or the pi electron of the aromatic ring forms a hydrogen bonding to N–H of aniline.

KW - Cluster

KW - DFT

KW - Infrared spectroscopy

KW - Molecular structure

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