A computational study of tetrahedrene: strained alkene or dicarbene?
A computational study of tetrahedrene at the RCCD/cc-pVDZ level led to a singlet-state structure with a lowest energy vibrational mode of 660 cm(-1). The corresponding triplet state was found to be ca. 37 kcal/mol lower in energy than the singlet state. The heat of formation of the singlet state was estimated to be 270 kcal/mol. An isomeric singlet bicyclic dicarbene bis-bicyclo[1.1.0]cyclobutylidene was found to be approximately 94 kcal/mol lower in energy than tetrahedrene.
Sauers
R R
RR
Rutgers, The State University of New Jersey, New Brunswick, New Jersey 08903, USA. sauers@rutchem.rutgers.edu
Harris
J S
JS