Acetone n-radical cation conformational preference and torsional barrier

Vojislava Pophristic, Lionel Goodman, Leonid Gorb, Jerzy Leszczynski

Research output: Contribution to journalArticlepeer-review

10 Scopus citations

Abstract

Ab initio calculations on the acetone n-radical cation conformational preference and torsional barrier were carried out. The calculations were performed using a series of People Gaussian basis sets ranging from 6-31G(d,p) to 6-311 ++ G(3df, 2p). Overall, though-provoking results on both the conformer preference and on the hindering potential for methyl group rotation in cations were obtained.

Original languageEnglish (US)
Pages (from-to)7049-7056
Number of pages8
JournalJournal of Chemical Physics
Volume116
Issue number16
DOIs
StatePublished - Apr 22 2002
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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