甲基驱动高压动态核极化剂的计算机设计

IF 4.8 2区化学 Q2 CHEMISTRY, PHYSICAL

The Journal of Physical Chemistry Letters Pub Date : 2025-06-12 DOI:10.1021/acs.jpclett.5c0137510.1021/acs.jpclett.5c01375

Scott A. Southern, Georgia A. Zissimou, Dragos F. Flesariu, Fadwat Bazzi, Constantinos Nicolaides, Theodossis Trypiniotis, Christos P. Constantinides*, Panayiotis A. Koutentis* and Frédéric A. Perras*,

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引用次数: 0

摘要

大修效应（OE）动态核极化（DNP）因其在超高磁场下的优异性能而备受关注。然而，与用于交叉效应DNP的极化剂相比，缺乏设计原则限制了OE极化剂的发展。我们测量了一系列cf3功能化的blater型自由基的19foe DNP性能。利用密度泛函理论计算，准确预测了甲基驱动的OE性能，为优化OE DNP极化剂的计算机辅助设计铺平了道路。

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In Silico Design of Methyl-Driven Overhauser Dynamic Nuclear Polarization Agents

Overhauser effect (OE) dynamic nuclear polarization (DNP) has drawn attention owing to its enhanced performance at ultrahigh magnetic fields. The lack of design principles has, nevertheless, limited the development of OE polarizing agents when compared to those used for cross-effect DNP. We measured the ¹⁹F OE DNP performance of a series of CF₃-functionalized Blatter-type radicals. Using density functional theory calculations, we accurately predict the methyl-driven OE performance, paving the way for computer-aided design of optimized OE DNP polarizing agents.

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来源期刊

The Journal of Physical Chemistry Letters CHEMISTRY, PHYSICAL-NANOSCIENCE & NANOTECHNOLOGY

CiteScore

9.60

自引率

7.00%

发文量

1519

审稿时长

1.6 months

期刊介绍： The Journal of Physical Chemistry (JPC) Letters is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, chemical physicists, physicists, material scientists, and engineers. An important criterion for acceptance is that the paper reports a significant scientific advance and/or physical insight such that rapid publication is essential. Two issues of JPC Letters are published each month.