An ab Initio Study of the [C2H5O-] Potential Energy Surface and the Fragmentation Pathways of the Ethoxide Anion

S. W. Chiu; Kai-Chung Lau; Wai-Kee Li

doi:10.1021/jp990702e

An ab Initio Study of the [C2H5O-] Potential Energy Surface and the Fragmentation Pathways of the Ethoxide Anion

S. W. Chiu
, Kai-Chung Lau
, Wai-Kee Li

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

9 Citations (Scopus)

Abstract

The [C₂H₅O^-] potential energy surface has been investigated with a modified Gaussian-2 methodology, the G2++ approximation. Eight stable [C₂H₅O^- isomers have been found on the surface: CH₃CH₂O^- (1^-), W-CH₃CHOH_- (2^-), Y-CH₃CHOH^- (3^-), Y-CH₂OCHr (4^-), W-CH₂OCH₃^- (5^-), ZE-CH₂CH₂OH^- (6^-), EE-CH₂CH₂OH^- (7^-), and EZ-CH₂CH₂OH^- (8^-). Among these isomers, 1^- is the most stable thermodynamically. The calculated G2++ heats of formation for the isomeric anions are in very good accord with the available experimental data. Also studied with the same ab initio method are the various rearrangements among the eight isomers and the fragmentation pathways of 1^-. Among the reactions involving 1^-, the fragmentation process 1^- → H₂ + CH₂CHO^- has the least barrier. This result is in total agreement with the experimental collision activated dissociation and infrared multiple photon induced elimination studies of the ethoxide anion.

© 1999 American Chemical Society

Original language	English
Pages (from-to)	6003-6008
Journal	The Journal of Physical Chemistry A
Volume	103
Issue number	30
DOIs	https://doi.org/10.1021/jp990702e
Publication status	Published - 29 Jul 1999
Externally published	Yes

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@article{9b5f4f90e74a4b1ea7cdc54a09156eef,

title = "An ab Initio Study of the [C2H5O-] Potential Energy Surface and the Fragmentation Pathways of the Ethoxide Anion",

abstract = "The [C2H5O-] potential energy surface has been investigated with a modified Gaussian-2 methodology, the G2++ approximation. Eight stable [C2H5O- isomers have been found on the surface: CH3CH2O- (1-), W-CH3CHOH- (2-), Y-CH3CHOH- (3-), Y-CH2OCHr (4-), W-CH2OCH3- (5-), ZE-CH2CH2OH- (6-), EE-CH2CH2OH- (7-), and EZ-CH2CH2OH- (8-). Among these isomers, 1- is the most stable thermodynamically. The calculated G2++ heats of formation for the isomeric anions are in very good accord with the available experimental data. Also studied with the same ab initio method are the various rearrangements among the eight isomers and the fragmentation pathways of 1-. Among the reactions involving 1-, the fragmentation process 1- → H2 + CH2CHO- has the least barrier. This result is in total agreement with the experimental collision activated dissociation and infrared multiple photon induced elimination studies of the ethoxide anion. {\textcopyright} 1999 American Chemical Society",

author = "Chiu, \{S. W.\} and Kai-Chung Lau and Wai-Kee Li",

year = "1999",

month = jul,

day = "29",

doi = "10.1021/jp990702e",

language = "English",

volume = "103",

pages = "6003--6008",

journal = "The Journal of Physical Chemistry A",

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TY - JOUR

T1 - An ab Initio Study of the [C2H5O-] Potential Energy Surface and the Fragmentation Pathways of the Ethoxide Anion

AU - Chiu, S. W.

AU - Lau, Kai-Chung

AU - Li, Wai-Kee

PY - 1999/7/29

Y1 - 1999/7/29

N2 - The [C2H5O-] potential energy surface has been investigated with a modified Gaussian-2 methodology, the G2++ approximation. Eight stable [C2H5O- isomers have been found on the surface: CH3CH2O- (1-), W-CH3CHOH- (2-), Y-CH3CHOH- (3-), Y-CH2OCHr (4-), W-CH2OCH3- (5-), ZE-CH2CH2OH- (6-), EE-CH2CH2OH- (7-), and EZ-CH2CH2OH- (8-). Among these isomers, 1- is the most stable thermodynamically. The calculated G2++ heats of formation for the isomeric anions are in very good accord with the available experimental data. Also studied with the same ab initio method are the various rearrangements among the eight isomers and the fragmentation pathways of 1-. Among the reactions involving 1-, the fragmentation process 1- → H2 + CH2CHO- has the least barrier. This result is in total agreement with the experimental collision activated dissociation and infrared multiple photon induced elimination studies of the ethoxide anion. © 1999 American Chemical Society

AB - The [C2H5O-] potential energy surface has been investigated with a modified Gaussian-2 methodology, the G2++ approximation. Eight stable [C2H5O- isomers have been found on the surface: CH3CH2O- (1-), W-CH3CHOH- (2-), Y-CH3CHOH- (3-), Y-CH2OCHr (4-), W-CH2OCH3- (5-), ZE-CH2CH2OH- (6-), EE-CH2CH2OH- (7-), and EZ-CH2CH2OH- (8-). Among these isomers, 1- is the most stable thermodynamically. The calculated G2++ heats of formation for the isomeric anions are in very good accord with the available experimental data. Also studied with the same ab initio method are the various rearrangements among the eight isomers and the fragmentation pathways of 1-. Among the reactions involving 1-, the fragmentation process 1- → H2 + CH2CHO- has the least barrier. This result is in total agreement with the experimental collision activated dissociation and infrared multiple photon induced elimination studies of the ethoxide anion. © 1999 American Chemical Society

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U2 - 10.1021/jp990702e

DO - 10.1021/jp990702e

M3 - RGC 21 - Publication in refereed journal

SN - 1089-5639

VL - 103

SP - 6003

EP - 6008

JO - The Journal of Physical Chemistry A

JF - The Journal of Physical Chemistry A

IS - 30

ER -

An ab Initio Study of the [C2H5O-] Potential Energy Surface and the Fragmentation Pathways of the Ethoxide Anion

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