Modeling reaction pathways of low energy particle deposition on thiophene via ab initio calculations

Jasmine D. Crenshaw; Simon R. Phillpot; Nedialka Iordanova; Susan B. Sinnott

doi:10.1016/j.cplett.2011.05.044

Modeling reaction pathways of low energy particle deposition on thiophene via ab initio calculations

Jasmine D. Crenshaw, Simon R. Phillpot, Nedialka Iordanova, Susan B. Sinnott

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

2 Scopus citations

Abstract

Chemical reactions of thiophene with organic molecules are of interest to modify thermally deposited coatings of conductive polymers. Here, energy barriers for reactions involving thiophene and small hydrocarbon radicals are identified. Enthalpies of formation involving reactants are also calculated using the B3LYP, BMK, and B98 hybrid functionals within the Gaussian03 program. Experimental values, G3, and CBS-QB3 calculations are used as standards, due to their accurate thermochemistry parameters. The BMK functional is found to perform best for the selected organic molecules. These results provide insights into the reactivity of several polymerization and deposition processes.

Original language	English (US)
Pages (from-to)	197-201
Number of pages	5
Journal	Chemical Physics Letters
Volume	510
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2011.05.044
State	Published - Jul 15 2011

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/j.cplett.2011.05.044

Cite this

@article{67ab2d24b34c48099c49a42977d94227,

title = "Modeling reaction pathways of low energy particle deposition on thiophene via ab initio calculations",

abstract = "Chemical reactions of thiophene with organic molecules are of interest to modify thermally deposited coatings of conductive polymers. Here, energy barriers for reactions involving thiophene and small hydrocarbon radicals are identified. Enthalpies of formation involving reactants are also calculated using the B3LYP, BMK, and B98 hybrid functionals within the Gaussian03 program. Experimental values, G3, and CBS-QB3 calculations are used as standards, due to their accurate thermochemistry parameters. The BMK functional is found to perform best for the selected organic molecules. These results provide insights into the reactivity of several polymerization and deposition processes.",

author = "Crenshaw, {Jasmine D.} and Phillpot, {Simon R.} and Nedialka Iordanova and Sinnott, {Susan B.}",

note = "Funding Information: The authors gratefully acknowledge financial support through the NSF Grant CHE-0809376, and helpful discussions with Tzvetelin Iordanov, Michelle Morton, and W. Joseph Barron. ",

year = "2011",

month = jul,

day = "15",

doi = "10.1016/j.cplett.2011.05.044",

language = "English (US)",

volume = "510",

pages = "197--201",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "4-6",

}

TY - JOUR

T1 - Modeling reaction pathways of low energy particle deposition on thiophene via ab initio calculations

AU - Crenshaw, Jasmine D.

AU - Phillpot, Simon R.

AU - Iordanova, Nedialka

AU - Sinnott, Susan B.

N1 - Funding Information: The authors gratefully acknowledge financial support through the NSF Grant CHE-0809376, and helpful discussions with Tzvetelin Iordanov, Michelle Morton, and W. Joseph Barron.

PY - 2011/7/15

Y1 - 2011/7/15

N2 - Chemical reactions of thiophene with organic molecules are of interest to modify thermally deposited coatings of conductive polymers. Here, energy barriers for reactions involving thiophene and small hydrocarbon radicals are identified. Enthalpies of formation involving reactants are also calculated using the B3LYP, BMK, and B98 hybrid functionals within the Gaussian03 program. Experimental values, G3, and CBS-QB3 calculations are used as standards, due to their accurate thermochemistry parameters. The BMK functional is found to perform best for the selected organic molecules. These results provide insights into the reactivity of several polymerization and deposition processes.

AB - Chemical reactions of thiophene with organic molecules are of interest to modify thermally deposited coatings of conductive polymers. Here, energy barriers for reactions involving thiophene and small hydrocarbon radicals are identified. Enthalpies of formation involving reactants are also calculated using the B3LYP, BMK, and B98 hybrid functionals within the Gaussian03 program. Experimental values, G3, and CBS-QB3 calculations are used as standards, due to their accurate thermochemistry parameters. The BMK functional is found to perform best for the selected organic molecules. These results provide insights into the reactivity of several polymerization and deposition processes.

UR - http://www.scopus.com/inward/record.url?scp=79959699101&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=79959699101&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2011.05.044

DO - 10.1016/j.cplett.2011.05.044

M3 - Article

AN - SCOPUS:79959699101

SN - 0009-2614

VL - 510

SP - 197

EP - 201

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

Modeling reaction pathways of low energy particle deposition on thiophene via ab initio calculations

Abstract

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Fingerprint

Cite this