Density functional study of cucurbituril and its sulfur analogue
作者： Fabio Pichierri
DOI: 10.1016/J.CPLETT.2004.04.006
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摘要: Abstract The molecular and electronic structures of cucurbituril (CB) its sulfur analogue, thia-cucurbituril (TCB), have been investigated by means density functional theory (DFT) calculations. HOMO–LUMO (H–L) energy gap CB is ∼7 eV it decreases at ∼4 upon replacement twelve oxygen atoms with sulphur atoms. vertical ionization potential (IP) TCB are rather large, being 6 eV, respectively. electron affinity (EA) calculated in the gas-phase negative (about −2 eV), thus suggesting that anion thermodynamically unstable. On other hand, formation might be favoured electron-donating solvents since EA close to zero. An analysis Kohn–Sham frontier orbitals indicates neither HOMO nor LUMO degenerate.
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