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Conformation of ethylene glycol: Isometric group,ab initio study of internal H bonding and ir-matrix spectra of the species CH2OHCH2OH, CD2OHCD2OH and CH2ODCH2OD

Abstract

The isometric group of a semirigid model of the ethylene glycol molecule with 3 internal degrees of freedom is derived. Results of extensiveab initio computation of the electronic potential function with a Gaussian lobe basis set are presented from which two differentr e conformations are predicted. Both feature one single internal H bond in which one of the lone electron pairs of the acceptor O atom is involved. Symmetry sets of isometricr e-conformations and of transition points of the potential function are discussed. Infrared matrix spectra of glycol and 2 deuterated modifications are presented and discussed on the basis of two internally bonded conformations predicted byab initio calculations.

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Dedicated to Prof. H. Hartmann on the occasion of his 60th birthday.

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Ha, T., Frei, H., Meyer, R. et al. Conformation of ethylene glycol: Isometric group,ab initio study of internal H bonding and ir-matrix spectra of the species CH2OHCH2OH, CD2OHCD2OH and CH2ODCH2OD. Theoret. Chim. Acta 34, 277–292 (1974). https://doi.org/10.1007/BF00553753

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Key words

  • Ethylene glycol
  • conformation of ∼
  • bonding
  • Isometric group of glycol