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

苯醌-对苯二酚配合物（醌氢醌）是以一维氢键网络形式存在的DA型CT配合物。振动光谱表明，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，为了更好地理解这种PET型相变，我们采用UHF/3-2lG ~* 基组对该体系进行了从头算分子轨道计算.半定性的基本性质，如优化的分子几何结构，电子结构，和分子能量计算的相关醌相关的模型物种（氢醌，醌，氢醌阳离子自由基，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，氢键氢醌-醌复合物等）。

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/3-2lG* 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, semiquinone cation, semiquinone radical, semiquinone dimer, hydrogen bonded hydroquinone-quinone complex, etc.).