Flip-flops in fluorinated o-cresol

S. J. Knak Jensen, J. C. Vank, T. H. Tang, I. Csizmadia

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Ab initio geometry optimizations are used to investigate the side chain fluorinated cis o-cresols, HOC6H4CH3-nFn (n=1, 2, and 3). The three ground states are found to contain hydrogen bonded hexagon, which may flip flop between two equivalent positions relative to the phenyl ring. In the cases n=2 and n=3 the activation energy for the flip-flop is about the same and less than 1 kJ/mol, whereas it is an order of magnitude higher for n=1. The difference in activation energies is associated with the dynamics of the flip-flop and the stoichiometry of the cresol.

Original languageEnglish
Pages (from-to)126-128
Number of pages3
JournalChemical Physics Letters
Volume321
Issue number1-2
Publication statusPublished - Apr 21 2000

Fingerprint

cresols
flip-flops
Flip flop circuits
cresol
Activation energy
activation energy
hexagons
Stoichiometry
Ground state
stoichiometry
Hydrogen
optimization
ground state
Geometry
rings
hydrogen
geometry
2-cresol

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Knak Jensen, S. J., Vank, J. C., Tang, T. H., & Csizmadia, I. (2000). Flip-flops in fluorinated o-cresol. Chemical Physics Letters, 321(1-2), 126-128.

Flip-flops in fluorinated o-cresol. / Knak Jensen, S. J.; Vank, J. C.; Tang, T. H.; Csizmadia, I.

In: Chemical Physics Letters, Vol. 321, No. 1-2, 21.04.2000, p. 126-128.

Research output: Contribution to journalArticle

Knak Jensen, SJ, Vank, JC, Tang, TH & Csizmadia, I 2000, 'Flip-flops in fluorinated o-cresol', Chemical Physics Letters, vol. 321, no. 1-2, pp. 126-128.
Knak Jensen SJ, Vank JC, Tang TH, Csizmadia I. Flip-flops in fluorinated o-cresol. Chemical Physics Letters. 2000 Apr 21;321(1-2):126-128.
Knak Jensen, S. J. ; Vank, J. C. ; Tang, T. H. ; Csizmadia, I. / Flip-flops in fluorinated o-cresol. In: Chemical Physics Letters. 2000 ; Vol. 321, No. 1-2. pp. 126-128.
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