On the applicability of cosine-modulated pulses for high-resolution solid-state NMR of quadrupolar nuclei with spin > 3/2.

IF 1.8 3区 化学 Q4 CHEMISTRY, PHYSICAL Solid state nuclear magnetic resonance Pub Date : 2023-04-01 DOI:10.2139/ssrn.4359541
Akiko Sasaki, J. Trébosc, H. Nagashima, J. Amoureux
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Abstract

In MQMAS-based high-resolution solid-state NMR experiments of half-integer spin quadrupolar nuclei, the high radiofrequency (RF) field requirement for the MQ excitation and conversion steps with two hard-pulses is often a sensitivity limiting factor in many practical applications. Recently, the use of two cosine-modulated (cos) low-power (lp) pulses, lasting one-rotor period each, was successfully introduced for efficient MQ excitation and conversion of spin-3/2 nuclei with a reduced RF amplitude. In this study, we extend our previous investigations of spin-3/2 nuclei to systems with higher spin values and discuss the applicability of coslp-MQ excitation and conversion in MQMAS and MQ-HETCOR experiments under slow and fast spinning conditions. For the numerical simulations and experiments we used a moderate magnetic field of 14.1 T. Two spin-5/2 nuclei (85Rb and 27Al) are mainly employed with a large variety of CQ values, but we show that the practical set up is also available for higher spin values, such as spin-9/2 with 93Nb in Cs4Nb11O30. We demonstrate for nuclei with spin value larger than 3/2 a preferential use of coslp-MQ acquisition for low-gamma nuclei and/or large CQ values with a much reduced RF-field with respect to that of hard-pulses used with conventional methods.
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关于余弦调制脉冲在自旋>3/2的四极核的高分辨率固态NMR中的适用性。
在基于mqmas的半整数自旋四极核高分辨率固体核磁共振实验中,两个硬脉冲的MQ激发和转换步骤的高射频场要求在许多实际应用中往往是灵敏度限制因素。最近,成功地引入了两个余弦调制(cos)低功率(lp)脉冲,每个脉冲持续一个转子周期,用于有效的MQ激励和自旋3/2核的转换,并降低了射频振幅。在本研究中,我们将先前对自旋为3/2的原子核的研究扩展到更高自旋值的体系,并讨论了coslp-MQ激发和转换在慢速和快速自旋条件下MQMAS和MQ-HETCOR实验中的适用性。对于数值模拟和实验,我们使用了14.1 t的中等磁场,主要使用两个自旋为5/2的原子核(85Rb和27Al),其CQ值变化很大,但我们表明,实际设置也适用于更高的自旋值,例如Cs4Nb11O30中自旋为9/2的93Nb。我们证明了对于自旋值大于3/2的原子核,对于低伽马原子核和/或大CQ值的低伽马原子核和/或大CQ值的coslp-MQ采集的优先使用,相对于传统方法使用的硬脉冲的rf场要小得多。
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来源期刊
CiteScore
5.30
自引率
9.40%
发文量
42
审稿时长
72 days
期刊介绍: The journal Solid State Nuclear Magnetic Resonance publishes original manuscripts of high scientific quality dealing with all experimental and theoretical aspects of solid state NMR. This includes advances in instrumentation, development of new experimental techniques and methodology, new theoretical insights, new data processing and simulation methods, and original applications of established or novel methods to scientific problems.
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