期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 13, 期 46, 页码 20557-20563出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1cp21994d
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资金
- [120000-501/64-BST-153157]
The application of set of homodesmotic reactions allowed us to estimate the aromatic stabilization energy (ASE) of corannulene and coronene. Appropriate reactions have been applied to balance syn/anti mismatches in di-, tetra- and hexamethylene substituted derivatives. Based on many different polycyclic reference structures that compensate the effect of strain in the corannulene moiety the value of ASE comes to 44.5 kcal mol(-1). Planar corannulene is more stabilized by cyclic p-electron delocalization by ca. 10.7 kcal mol(-1), as compared with a bowl-shaped system. A similar approach for coronene leads to an ASE equal to 58.4 kcal mol(-1).
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