Stability and thermal rearrangement of (E,E)-1,3-cycloheptadiene and trans-bicyclo[3.2.0]hept-6-ene

Journal of Physical Chemistry A

Volumn 110, Issue 5, 2006, Pages 2034-2038

  Qin, Changyong ^a   Davis, Steven R ^a   Zhao, Zhendong ^a   Magers, David H ^b  

^a UNIVERSITY OF MISSISSIPPI   (United States)

^b MISSISSIPPI COLLEGE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOND ROTATION; POTENTIAL ENERGY SURFACES; STRAIN ENERGY;

ISOMERIZATION; POTENTIAL ENERGY; REACTION KINETICS; THERMODYNAMIC STABILITY;

NITROGEN COMPOUNDS;

EID: 33644754155     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp054885i     Document Type: Article

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23. (E,E)-1,3-Cyclohexadiene is not a minimum at the HF, MP2, or B3LYP levels using the 6-31G(d,p) basis set. The unconjugated diene (E,E)-1,4- cyclohexadiene, however, is a minimum on the · PES at these levels of theory.
24. The eclipsed arrangement 1b was found to be a minimum at the HF, MP2, and B3LYP levels using the 6-31G(d,p) basis set as witnessed by all real harmonic vibrational frequencies. The substantial mixing in the wave function will be addressed in a subsequent publication.
25. -1 between the two.
26. -1 more stable than the chair conformation. Qin, C.; Davis. S. R. J. Mol Struct. THEOCHEM 2004, 96, 432.
27. 3 The numbering of the carbon atoms for 3 in Schemes 3 and 4 is different from the IUPAC naming convention to be consistent with the numbering in 1a.