화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.100, No.9, 3504-3506, 1996
Heat of Formation of Dodecahedrane
The heat of formation of dodecahedrane is estimated from the difference of ab initio RMP2(FC)/6-31G*//6-31G* energies of dodecahedrane and pagodane, as well as from two homodesmic reactions. The results, 18.9, 17.5, and 16.7 kcal/mol, are in reasonable agreement with the value estimated by Beckhaus et al., 22.4 +/- 1 kcal/mol. A discussion is given of the geometry and strain energy of two dicarboxymethyl esters of pagodane and their utility in estimating the Delta H-f degrees of dodecahedrane.