Probing the Molecular and Electronic Structure of Capsaicin: A Spectroscopic and Quantum Mechanical Study

摘要: The conformational preferences of capsaicin were investigated by using the hybrid meta density functional theory (DFT) method MPWB1K. Its flexible, pendant side chain allows for a multitude conformations only slightly different in energy. distinctive vibrational features most stable conformers characterized. To elucidate favorable reaction sites radical scavenging, various homolytic bond-dissociation energies also calculated. Of possible intermediates, allyl and benzyl radicals are energetically preferred. filled empty electronic structures exploiting photoelectron electron-transmission spectra reference molecules suitable quantum-mechanical calculations. On this basis, reliable pattern vertical ionization electron-attachment was proposed. frontier π molecular orbitals concentrated over vanillyl moiety, with modest influen...