R. Jaffe, Grant D. Smith, D. Y. Yoon
Dec 1, 1993
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1
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Journal
The Journal of Physical Chemistry
Abstract
The conformational properties of 1,2-dimethoxyethane (DME) have been analyzed in detail using ab initio electronic structure calculations in order to better understand the influence of oxygen gauche effects on the conformation energies and populations of DME. Our calculations indicate that the energy of the gauche conformation of the O-C-C-O bond reactive to the trans conformation, which reflects the strength of the oxygen gauche effect in DME, depends strongly not only on the basis set size but also on electron correlation effects