The thermochemical properties of cyclobutadiene and tetrahedrane have been calculated using high-level MO calculations at the G2 level of theory. Enthalpies of formation of cyclobutadiene and tetrahedrane at 298 K are calculated to be 426 ± 4 and 535 ± 4 kJ mol-1, respectively. Antiaromatic destabilization of cyclobutadiene and the strain energy of tetrahedrane have been estimated to be 170 ± 7 and 571 ± 4 kJ mol-1 (at 298 K), respectively. The value of the antiaromatic destabilization of cyclobutadiene (42.5 kJ mol-1) per π electron is larger than the aromatic stabilization of benzene per π electron (15.4 kJ mol-1).
ASJC Scopus subject areas
- Engineering (all)
- Physical and Theoretical Chemistry