ISSN:
1432-2234
Keywords:
Ethylene glycol
;
conformation of ∼
;
bonding
;
Isometric group of glycol
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00553753
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