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首页> 外文期刊>Chemistry: A European journal >Intramolecular Spin Alignment in Photomagnetic Molecular Devices:A Theoretical Study
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Intramolecular Spin Alignment in Photomagnetic Molecular Devices:A Theoretical Study

机译：光磁分子器件中的分子内自旋对准：理论研究

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Ground-and excited-state magnetic properties of recently characterized pi-conjugated photomagnetic organic molecules are analyzed by the means of density functional theory(DFT).The systems under investigation are made up of an anthracene(An)unit primarily acting as a photo-sensitizer(P),one or two iminonitroxyl(IN)or oxoverdazyl(OV)stable organic radical(s)as the dangling spin carrier(s)(SC),and intervening phenylene connector(s)(B).The magnetic behavior of these multicomponent systems,represented here by the Heisenberg-Dirac magnetic exchange coupling(J),as well as the EPR observables(g tensors and isotropic A values),are accurately modeled and rationalized by using our DFT approach.As the capa- bility to quantitatively assess intramolecular exchange coupling / in the excited state makes it possible to undertake rational optimization of photomagnetic systems,DFT was subsequently used to model new compounds exhibiting different connection schemes for their functional components(P,B,SC).We show in the present work that it is worthwhile considering the triplet state of anthracene,that is,P when promoted in its lowest pho-toexcited state,as a full magnetic site in the same capacity as the remote SCs. This framework allows us to accurately account for the interplay between transient(~3An)and persistent(IN,OV)spin carriers,which magnetically couple according to a sole polarization mechanism essentially supported by phenyl connector(s).From our theoretical investigations of photoinduced spin alignment,some general rules are proposed and validated.Relying on the analysis of spin-density maps,they allow us to predict the magnetic behavior of purely organic magnets in both the ground and the excited states.Finally,the notion of photomagnetic molecular devices(PMMDs)is derived and potential application towards molecular spintronics disclosed.
机译：利用密度泛函理论（DFT）分析了最近表征的π共轭光磁有机分子的基态和激发态磁性能。研究中的系统由蒽（An）单元主要充当光电子。敏化剂（P），一个或两个亚氨基硝基氧（IN）或氧杂过二唑（OV）稳定的有机基团作为悬空的自旋载体（SC），以及插入的亚苯基接头（B）。这些以Heisenberg-Dirac磁交换耦合（J）表示的多组分系统以及EPR可观测值（g张量和各向同性A值），是使用我们的DFT方法精确建模和合理化的。定量评估分子内交换耦合/处于激发态使得有可能进行光磁系统的合理优化，DFT随后被用于模拟表现出不同连接方案的新化合物的功能成分（P，B，SC）我们在当前的工作中表明，值得考虑的是蒽的三重态，即当以最低的光激发态被提升时，P作为一个与远端SC容量相同的全磁场。该框架使我们能够准确地解释瞬态（〜3An）和持久性（IN，OV）自旋载子之间的相互作用，该载流子根据本质上由苯基连接器支撑的唯一极化机制进行磁耦合。自旋对准，提出并验证了一些通用规则。依靠自旋密度图的分析，它们使我们能够预测基态和激发态下纯有机磁体的磁行为。最后，光磁分子器件的概念（PMMDs）是派生的，并且公开了对分子自旋电子学的潜在应用。

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