Department of Chemistry P. Corradini, University of Napoli Federico II and CR-INSTM Village, Complesso Universitario Monte Sant'Angelo, Via Cintia 80126, Napoli, Italy.
J Phys Chem B. 2010 Sep 9;114(35):11509-14. doi: 10.1021/jp102232c.
Application of a new integrated computational approach for two widely used nitroxide spin probes allows to show unequivocally that proper account of stereoelectronic, environmental, and dynamical effects leads to magnetic properties in quantitative agreement with experimental results without the need of any empirical parameter. Together with their specific interest, our results point out, in our opinion, the importance of developing and validating computational approaches able to switch on and off different effects, including environmental and dynamical ones, in order to evaluate their specific role in determining the overall experimental outcome.
一种新的综合计算方法在两种广泛使用的氮氧自由基探针中的应用，明确表明适当考虑立体电子、环境和动力学效应，可以在不需要任何经验参数的情况下，使磁性质与实验结果定量一致。除了其特殊的意义之外，我们的结果还表明，开发和验证能够开启和关闭不同效应（包括环境和动力学效应）的计算方法的重要性，以便评估它们在确定整体实验结果方面的特定作用。
