Thermochemistry of C{single bond}O, (CO){single bond}O, and (CO){single bond}C bond breaking in fatty acid methyl esters

Antoine Osmont; Mohammed Yahyaoui; Laurent Catoire; Iskender Gökalp; Mark T. Swihart

doi:10.1016/j.combustflame.2008.06.007

Thermochemistry of C{single bond}O, (CO){single bond}O, and (CO){single bond}C bond breaking in fatty acid methyl esters

Antoine Osmont, Mohammed Yahyaoui, Laurent Catoire, Iskender Gökalp, Mark T. Swihart

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

Abstract

Density functional theory quantum chemical calculations corrected with empirical atomic increments have been used to examine C{single bond}O, (CO){single bond}O, and (CO){single bond}C bond scission enthalpies in gas-phase fatty acid methyl esters (FAMEs) present in biodiesel derived from rapeseed oil methyl ester and soybean oil methyl ester. Mechanistic information, currently not available elsewhere for these large species, is obtained based on thermochemical considerations and compared to thermochemical considerations reported for methyl butanoate, a small methyl ester sometimes used as a model for FAMEs. These results are compared to previously reported C{single bond}C and C{single bond}H bond scissions in these FAMEs, derived using this same protocol.

Original language	English
Pages (from-to)	334-342
Number of pages	9
Journal	Combustion and Flame
Volume	155
Issue number	1-2
DOIs	https://doi.org/10.1016/j.combustflame.2008.06.007
Publication status	Published - 1 Oct 2008
Externally published	Yes

Keywords

Combustion chemistry
FAMEs
Fatty acids
Methyl ester

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10.1016/j.combustflame.2008.06.007

Cite this

@article{8f552a0ef37548be9a8e19dcf7d5e32c,

title = "Thermochemistry of C\{single bond\}O, (CO)\{single bond\}O, and (CO)\{single bond\}C bond breaking in fatty acid methyl esters",

abstract = "Density functional theory quantum chemical calculations corrected with empirical atomic increments have been used to examine C\{single bond\}O, (CO)\{single bond\}O, and (CO)\{single bond\}C bond scission enthalpies in gas-phase fatty acid methyl esters (FAMEs) present in biodiesel derived from rapeseed oil methyl ester and soybean oil methyl ester. Mechanistic information, currently not available elsewhere for these large species, is obtained based on thermochemical considerations and compared to thermochemical considerations reported for methyl butanoate, a small methyl ester sometimes used as a model for FAMEs. These results are compared to previously reported C\{single bond\}C and C\{single bond\}H bond scissions in these FAMEs, derived using this same protocol.",

keywords = "Combustion chemistry, FAMEs, Fatty acids, Methyl ester",

author = "Antoine Osmont and Mohammed Yahyaoui and Laurent Catoire and Iskender G{\"o}kalp and Swihart, \{Mark T.\}",

year = "2008",

month = oct,

day = "1",

doi = "10.1016/j.combustflame.2008.06.007",

language = "English",

volume = "155",

pages = "334--342",

journal = "Combustion and Flame",

issn = "0010-2180",

number = "1-2",

}

TY - JOUR

T1 - Thermochemistry of C{single bond}O, (CO){single bond}O, and (CO){single bond}C bond breaking in fatty acid methyl esters

AU - Osmont, Antoine

AU - Yahyaoui, Mohammed

AU - Catoire, Laurent

AU - Gökalp, Iskender

AU - Swihart, Mark T.

PY - 2008/10/1

Y1 - 2008/10/1

N2 - Density functional theory quantum chemical calculations corrected with empirical atomic increments have been used to examine C{single bond}O, (CO){single bond}O, and (CO){single bond}C bond scission enthalpies in gas-phase fatty acid methyl esters (FAMEs) present in biodiesel derived from rapeseed oil methyl ester and soybean oil methyl ester. Mechanistic information, currently not available elsewhere for these large species, is obtained based on thermochemical considerations and compared to thermochemical considerations reported for methyl butanoate, a small methyl ester sometimes used as a model for FAMEs. These results are compared to previously reported C{single bond}C and C{single bond}H bond scissions in these FAMEs, derived using this same protocol.

AB - Density functional theory quantum chemical calculations corrected with empirical atomic increments have been used to examine C{single bond}O, (CO){single bond}O, and (CO){single bond}C bond scission enthalpies in gas-phase fatty acid methyl esters (FAMEs) present in biodiesel derived from rapeseed oil methyl ester and soybean oil methyl ester. Mechanistic information, currently not available elsewhere for these large species, is obtained based on thermochemical considerations and compared to thermochemical considerations reported for methyl butanoate, a small methyl ester sometimes used as a model for FAMEs. These results are compared to previously reported C{single bond}C and C{single bond}H bond scissions in these FAMEs, derived using this same protocol.

KW - Combustion chemistry

KW - FAMEs

KW - Fatty acids

KW - Methyl ester

U2 - 10.1016/j.combustflame.2008.06.007

DO - 10.1016/j.combustflame.2008.06.007

M3 - Article

AN - SCOPUS:53249097406

SN - 0010-2180

VL - 155

SP - 334

EP - 342

JO - Combustion and Flame

JF - Combustion and Flame

IS - 1-2

ER -

Thermochemistry of C{single bond}O, (CO){single bond}O, and (CO){single bond}C bond breaking in fatty acid methyl esters

Abstract

Keywords

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