A proposal on the mechanism for spin-alignment by a conduction electron

本文提出了一种新的具有侧基的有机p共轭分子的自旋取向机制。当主链被1-电子还原（或氧化），得到一个传导电子，与悬垂自旋相互作用，使所有悬垂自旋平行排列。换句话说，这些p-共轭多自由基具有响应功能，以改变1-电子（或空穴）掺杂时的分子磁性。对一些共轭双自由基及其氧化态进行了密度泛函理论计算，并计算了中性双自由基单三重态和离子双自由基双四重态的能量差。结果表明，自旋取向是可以实现的。我们还制备了二（硝基氮氧）-双自由基轴承氢醌（或奎宁）骨架。

We proposed here a new mechanism for spin-alignment in organic p-conjugated molecules having pendant radicals. When the main chain was 1-electron reduced(or oxidized) to give a conduction electron which interact with the pendant spins to align all pendant spins parallel. In other words, these p-conjugated polyradicals have response functionality to change molecular magnetic property upon 1-electron(or hole) doping. DFT calculations for some conjugated diradicals as well as their oxidized states were performed, and energy differences between singlet-triplet states in neutral diradicals or between doublet and quartet states in ionic diradicals were calculated. The results showed the spin alignment can be achieved. We also prepared di(nitronylnitroxide)-diradicals bearing a hydroquinone(or quinine) skeleton.