Photodissociation kinetics of the isobutanal radical cation: A combined experimental and theoretical study

Joong Chul Choe; Cheol Joo Moon; Myong Yong Choi; Myung Hwa Kim

doi:10.1039/c7ra08526e

Photodissociation kinetics of the isobutanal radical cation: A combined experimental and theoretical study

Joong Chul Choe, Cheol Joo Moon, Myong Yong Choi, Myung Hwa Kim

Department of Chemistry & Nanoscience

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

2 Scopus citations

Abstract

The competitive photodissociation kinetics of the isobutanal radical cation ((CH₃)₂CHCHO⁺, 1) were investigated using experimental and theoretical methods. The photodissociation was followed by the 2 + 1 REMPI process in the gas phase. The reaction pathways for the main product ions with m/z 43 and 29 were determined by calculating the potential energy surface of the dissociation with the G4 method. Through a kinetic analysis using RRKM calculations, we proposed that the main photodissociation pathways were 1 → (CH₃)₂CH⁺ + CHO, 1 → (CH₃)₂CH⁺ + H + CO, and 1 → CH₃CH₂COCH₃⁺ → CH₃CH₂⁺ + CH₃ + CO.

Original language	English
Pages (from-to)	47689-47694
Number of pages	6
Journal	RSC Advances
Volume	7
Issue number	75
DOIs	https://doi.org/10.1039/c7ra08526e
State	Published - 2017

Bibliographical note

Funding Information:
This work was nancially supported by Ewha Womans University and by the National Institute of Supercomputing and Network/Korea Institute of Science and Technology Information with supercomputing resources including technical support (KSC-2017-C1-0001).

Publisher Copyright:
© 2017 The Royal Society of Chemistry.

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@article{0c742b99628c435db6d62221a44ac058,

title = "Photodissociation kinetics of the isobutanal radical cation: A combined experimental and theoretical study",

abstract = "The competitive photodissociation kinetics of the isobutanal radical cation ((CH3)2CHCHO+, 1) were investigated using experimental and theoretical methods. The photodissociation was followed by the 2 + 1 REMPI process in the gas phase. The reaction pathways for the main product ions with m/z 43 and 29 were determined by calculating the potential energy surface of the dissociation with the G4 method. Through a kinetic analysis using RRKM calculations, we proposed that the main photodissociation pathways were 1 → (CH3)2CH+ + CHO, 1 → (CH3)2CH+ + H + CO, and 1 → CH3CH2COCH3+ → CH3CH2+ + CH3 + CO.",

author = "Choe, {Joong Chul} and Moon, {Cheol Joo} and Choi, {Myong Yong} and Kim, {Myung Hwa}",

note = "Funding Information: This work was nancially supported by Ewha Womans University and by the National Institute of Supercomputing and Network/Korea Institute of Science and Technology Information with supercomputing resources including technical support (KSC-2017-C1-0001). Publisher Copyright: {\textcopyright} 2017 The Royal Society of Chemistry.",

year = "2017",

doi = "10.1039/c7ra08526e",

language = "English",

volume = "7",

pages = "47689--47694",

journal = "RSC Advances",

issn = "2046-2069",

publisher = "Royal Society of Chemistry",

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TY - JOUR

T1 - Photodissociation kinetics of the isobutanal radical cation

T2 - A combined experimental and theoretical study

AU - Choe, Joong Chul

AU - Moon, Cheol Joo

AU - Choi, Myong Yong

AU - Kim, Myung Hwa

N1 - Funding Information: This work was nancially supported by Ewha Womans University and by the National Institute of Supercomputing and Network/Korea Institute of Science and Technology Information with supercomputing resources including technical support (KSC-2017-C1-0001). Publisher Copyright: © 2017 The Royal Society of Chemistry.

PY - 2017

Y1 - 2017

N2 - The competitive photodissociation kinetics of the isobutanal radical cation ((CH3)2CHCHO+, 1) were investigated using experimental and theoretical methods. The photodissociation was followed by the 2 + 1 REMPI process in the gas phase. The reaction pathways for the main product ions with m/z 43 and 29 were determined by calculating the potential energy surface of the dissociation with the G4 method. Through a kinetic analysis using RRKM calculations, we proposed that the main photodissociation pathways were 1 → (CH3)2CH+ + CHO, 1 → (CH3)2CH+ + H + CO, and 1 → CH3CH2COCH3+ → CH3CH2+ + CH3 + CO.

AB - The competitive photodissociation kinetics of the isobutanal radical cation ((CH3)2CHCHO+, 1) were investigated using experimental and theoretical methods. The photodissociation was followed by the 2 + 1 REMPI process in the gas phase. The reaction pathways for the main product ions with m/z 43 and 29 were determined by calculating the potential energy surface of the dissociation with the G4 method. Through a kinetic analysis using RRKM calculations, we proposed that the main photodissociation pathways were 1 → (CH3)2CH+ + CHO, 1 → (CH3)2CH+ + H + CO, and 1 → CH3CH2COCH3+ → CH3CH2+ + CH3 + CO.

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U2 - 10.1039/c7ra08526e

DO - 10.1039/c7ra08526e

M3 - Article

AN - SCOPUS:85031322338

SN - 2046-2069

VL - 7

SP - 47689

EP - 47694

JO - RSC Advances

JF - RSC Advances

IS - 75

ER -

Photodissociation kinetics of the isobutanal radical cation: A combined experimental and theoretical study

Abstract

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