An ab initio and DFT conformational analysis of unsubstituted and ω-substituted ethyl-benzene: (Ph-CH2-CH2-Z; Z = -H, -F, -NH3+, -CH3)

Donna M. Gasparro, David R.P. Almeida, Stefanie M. Dobo, Ladislaus L. Torday, Andras Varro, Julius Gy Papp

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Abstract

A series of compounds of Ph-CH2-CH2-Z, with substituents Z = -H, -F, -NH3+, and -CH3, were subjected to conformational analysis. Conformational potential energy surfaces were generated and their minima were geometrically optimized at three levels of theory. The relative stabilities of the minima correlated with the electron withdrawing nature of the substituents (Z).

Original languageEnglish
Pages (from-to)167-179
Number of pages13
JournalJournal of Molecular Structure: THEOCHEM
Volume585
Issue number1-3
DOIs
Publication statusPublished - May 17 2002

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Keywords

  • Biogenic amines
  • Conformational analysis
  • DFT
  • Hartree-Fock
  • MO
  • Ph-CH-CH-Z

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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