✦ LIBER ✦

MINDO/3- und MMP2-Berechnungen zur Energetik isomerer Kohlenwasserstoffe der Formel C7H8

✍ Scribed by Dr. E. Gey; Dr. B. Ondruschka; Dr. H. Bögel

Publisher: John Wiley and Sons
Year: 1990
Tongue: English
Weight: 344 KB
Volume: 332
Category: Article
ISSN: 1615-4150
DOI: 10.1002/prac.19903320415

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✦ Synopsis

MINDO/3 and MMP2 Calculations on the Energetics for Hydrocarbon Isomers of the Formula C~7~H~8~

MINDO/3 and MMP2 calculations are reported for 10 closed shell and 3 open shell C~7~H~8~ hydrocarbons to study their stability relative to toluene. The thermodynamics of selected equilibrium gas phase reactions is discussed using the calculated heats of formation for these isomeric hydrocarbons. In agreement with experimental results toluene is the most stable isomer. The spirocompound homofulvene reacts under CC bond scission and formation of the resonance stabilized cyclopentadienyl radical.