Thermochemical Values of Oxygen-Containing Compounds from ab Initio Calculations. 1. Enthalpies of Formation of Ethers and Alcohols

A semitheoretical calculation of enthlapies of formation has been applied to alcohols and ethers. The calculation involves two steps. In the first step the ab initio energy for the conformer of lowest energy is converted into an estimate of the formal steric enthalpy (FSE). In the second step the FS...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 1999-09, Vol.103 (35), p.7055-7068
1. Verfasser:	DeTar, DeLos F
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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