Conformation analysis of 1,4-pentadien-3-yl radicals by ab initio and DFT methods

Milan Szori, Bela Viskolcz

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

1,4-Pentadien-3-yl radical is the simplest acyclic hydrocarbon radical having five conjugated pi-electrons. In this work the 1,4-pentadien-3-yl (CH2CHCH*CHCH2) is studied by different level of theoretical methods (UB3LYP, UHF and UMP2 as well) with conformation and energy aspect. All of potential energy surfaces show that three different minima can exist. According to energy calculations with B3LYP/6-31G(d), B3LYP/6-311+G(3df,2p), BH and HLYP/6-311+G(3df,3p) and G3MP2 quantum chemistry models, relative energies of the E,Z and the Z,Z structure of 1, 4-pentadien-3-yl radical with respect to the E,E structure of 1, 4-pentadien-3-yl are 10.0±0.7 and 26.9±1.9 kJ mol-1, respectively.

Original languageEnglish
Pages (from-to)153-158
Number of pages6
JournalJournal of Molecular Structure: THEOCHEM
Volume666-667
DOIs
Publication statusPublished - Dec 29 2003

Keywords

  • 1,4-Pentadien-3-yl radicals
  • Ab initio
  • Conformation analysis
  • Potential energy surface

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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