Semiempirical molecular orbital methods (Dewar's Austin Model 1, Stewart's Parametric Method Number 3, Parametric Method Number 5) have been employed to investigate the structural and electronic properties of the adamantylidene- adamantane molecule and several of its addition products. The optimized molecular geometries have been compared with the structures experimentally determined by single-crystal X-ray diffraction crystallography that are available in the Cambridge Structure Database. The analysis of crystallographic data allowed us to infer about the possible effects on bonding exerted by the intermolecular interactions that are operative within the crystal unit cells. Furthermore, the topologies of the frontier orbitals have been analysed in order to gain further insights into the nature of the adamantane cage-cage interaction.
- Frontier MO
- Semiempirical methods
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry