Exploitation of Proton-Electron Cooperative-Interacting Systems with Transition Metal Complexes.

苯醌-对苯醌配合物是一种以一维氢键网络形式存在的da型ct配合物。振动谱表明，在该配合物中，一个质子和一个电子在高压条件下协同转移（PET）生成半醌自由基。为了在分子水平上更好地理解这种PET型相变，我们使用UHF/3-21G^</*>基集对该体系进行了从头算分子轨道计算。对相关醌类模型物质（对苯二酚、醌类、对苯二酚阳离子自由基、醌阴离子自由基、半醌阴离子、半醌阳离子、半醌自由基、半醌二聚体、氢键对苯二酚-醌配合物等）进行了优化的分子几何、电子结构、分子能等半定性基本性质计算。

The benzoquinone-hydrobenzoquinone complex (quinhydrone) is a DA-type CT-complex which exist as one-dimensional hydrogen bonded networks. Vibrational spectra suggest that in this complex, a proton and an electron are cooperatively transferred (PET) to give semiquinone radicals under conditions of high pressure.To better understand this PET type phase transition at the molecular level, we have undertaken ab-initio molecular orbital calculations of this system using the UHF/3-21G^</*> basis set. Semi qualitative basic properties, such as optimized molecular geometries, electronic structures, and molecular energies were calculated for relevant quinone related model species (hydroquinone, quinone, hydroquinone cation radical, quinone anion radical, semiquinone anion, semiqunione cation, semiquinone radical, semiquinone dimer, hydrogen bonded hydroquinone-quinone complex, etc.).