Examination of the Valence Tautomers Benzene Oxide and Oxepin and Two Derivative Systems by ab Initio Methods

The enthalpies of the valence tautomerism between benzene oxide 3 and oxepin 4 and of benzene sulfide 5 and thiepin 6 are estimated from post-Hartree−Fock ab initio calculations (QCISD(T)/6-31G*//MP2/6-31G*) to be 0.59 kJ mol-1 and 29.32 kJ mol-1, respectively. The latter value is larger due to a co...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 1997-05, Vol.101 (18), p.3371-3376
Hauptverfasser:	Pye, Cory C, Xidos, James D, Poirier, Raymond A, Burnell, D. Jean
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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