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 journalArticlepeer-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 languageEnglish (US)
Pages (from-to)197-201
Number of pages5
JournalChemical Physics Letters
Volume510
Issue number4-6
DOIs
StatePublished - Jul 15 2011

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Modeling reaction pathways of low energy particle deposition on thiophene via ab initio calculations'. Together they form a unique fingerprint.

Cite this