分子結晶の電子構造（バンド構造） - Kyoto U

NC Electronic structure (band structure) of molecular crystals Saturated hydrocarbons (molecular orbital composed of -bonds) Crystallization Overlap of MOs between molecules is small (Probability of electron transfer between molecules is small) Electronic structure of the crystal is not so much different from the isolated molecule electron clouds have to be extended outer side to increase the intermolecular MO overlap lone-pair electrons -electrons In most cases, MO overlap is not extended to the whole crystal due to localized character of the electron cloud For the -conjugated systems, MO overlap can be extended to the whole crystal LUMO HOMO - Consider the case where planar -conjugated molecules are stacked one-dimensionally with overlapping the - electron clouds Electronic structure of the isolated molecule Electronic structure when two molecules are stacked with - overlap long interplanar distance short interplanar distance CC p 2p 2p CCCC When two p-orbitals form a bond

Electron clouds have to be extended outer side to increase the intermolecular MO overlap lone-pair electrons π-electrons In most cases, MO overlap is not extended to the whole crystal due to localized character of the electron cloud For the π-conjugated systems, MO overlap can be extended to the whole crystal

Tags:

  Paris, Electron

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