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À propos de : Structure of the Benzene···ICl Complex: A UVPES and ab Initio Molecular Orbital Study        

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  • Structure of the Benzene···ICl Complex: A UVPES and ab Initio Molecular Orbital Study
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  • UVPES studies and ab initio and DFT computations havebeen done on the benzene···ICl complex;electronspectral data and computed orbital energies show that donor orbitalsare stabilized and acceptor orbitals aredestabilized due to complexation. Calculations predict an obliquestructure for the complex in which theinteracting site is a CC bond center in the donor and iodine atom inthe acceptor, in full agreement withearlier experimental reports. BSSE-corrected binding energiesclosely match the enthalpy of complexationreported, and the NBO analysis clearly reveals the involvement of theπ orbital of benzene and the σ* orbitalof ICl in the complex.
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