Ionization Energies and Dyson Orbials of Allyl Alcohol and Allyl Mercaptan Conformers |
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Authors: | Ju-bao Yang Mei-ting Wang Ke-dong Wang Yu-fang Liu |
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Institution: | College of Physics and Electronic Engineering, Henan Normal University, Xinxiang 453007, China |
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Abstract: | The conformers of allyl alcohol and allyl mercaptan were studied with B3LYP/aug-cc-pVTZ method. Their relative energies were calculated at MP3, MP4(SDQ), and CCSD(T) levels. The most stable conformers for these two molecules are Gauche-gauche' (Gg'). The theo-retical photoelectron spectra simulated with the calculated ionization energies demonstrate that there are at least four conformers in allyl alcohol and four conformers in allyl mercaptan in the gas-phase experiments. The Dyson orbitals of the highest occupied molecular orbital (HOMO) and the next HOMO (HOMO-1) of allyl mercaptan Gg' conformer show strongly mixing nS and πC=C characteristics, which may be due to the resonance and inductive effects between πC=C and nS in HOMO-1 and HOMO. |
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Keywords: | Ab initio calculation Ionization energy Photoelectron spectroscopy Dyson orbital |
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