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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Unusually large coupling constants in diradicals obtained from excitation of mixed radical centers: A theoretical study on potential photomagnets
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Unusually large coupling constants in diradicals obtained from excitation of mixed radical centers: A theoretical study on potential photomagnets

机译：由混合自由基中心的激发获得的双自由基中异常大的耦合常数：潜在光磁的理论研究

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摘要

Three sets of heterosubstituted, interconvertible, cyclophanediene (CPD), and dihydropyrenes (DDPs) and one such set involving dinitrilepyrenes were examined by UB3LYP broken-symmetry methodology with 6-311++g(d,p) bases. Nitronyl nitroxide and oxoverdazyl (with both N and C terminals) are monoradical centers, whereas CPD and DDP moieties serve as couplers. The photoexcited CPD converts to DDP. The calculated exchange coupling constant (J) for o-VER(N)-DDP-NN is surprisingly high, 6412 cm~(-1), and much larger than 28.9 cm~(-1) for the CPD species, but the unsubstituted DDP is known to transform readily into pyrene, with the loss of reversibility. Nevertheless, o-VER(N)-(15,16-dinitrile)DDP-NN also has a large J value, 589.4 cm ~(-1). The corresponding CPD species has J = 53.3 cm~(-1). We predict that the latter CPD and DDP diradicals are potential molecules to synthesize photomagnetic materials. The o-VER(N)-DDP-NN can also be an excellent photomagnetic switch at a considerably low temperature.
机译：通过UB3LYP断裂对称方法，以6-311 ++ g（d，p）碱基为基础，研究了三组杂取代的，可相互转化的，环戊二烯（CPD）和二氢吡啶（DDP），以及一组涉及二腈的方法。硝基氧化亚硝基和过氧化二氮杂基（具有N和C端基）是单自由基中心，而CPD和DDP部分充当成色剂。受光激发的CPD转换为DDP。对于o-VER（N）-DDP-NN，计算得出的交换耦合常数（J）令人惊讶地很高，为6412 cm〜（-1），远大于CPD物种的28.9 cm〜（-1），但是未被取代众所周知，DDP容易转化为the，但失去了可逆性。然而，o-VER（N）-（15,16-二苯二胺）DDP-NN也具有较大的J值589.4 cm〜（-1）。相应的CPD种类具有J = 53.3 cm〜（-1）。我们预测，后者的CPD和DDP自由基是合成光磁材料的潜在分子。 o-VER（N）-DDP-NN在相当低的温度下也可以是出色的光电开关。

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