Crystal Structure Based Design of Signal Enhancement Schemes for Solid-State NMR of Insensitive Half-Integer Quadrupolar Nuclei

详细信息    查看全文

• 作者：Luke A. O鈥橠ell ; Christopher I. Ratcliffe
• 刊名：Journal of Physical Chemistry A
• 出版年：2011
• 出版时间：February 10, 2011
• 年：2011
• 卷：115
• 期：5
• 页码：747-752
• 全文大小：891K
• 年卷期：v.115,no.5(February 10, 2011)
• ISSN：1520-5215

文摘

A combination of density functional and optimal control theory has been used to generate amplitude- and phase-modulated excitation pulses tailored specifically for the ³³S nuclei in taurine, based on one of several reported crystal structures. The pulses resulted in significant signal enhancement (stemming from population transfer from the satellite transitions) without the need for any experimental optimization. This allowed an accurate determination of the ³³S NMR interaction parameters at natural abundance and at a moderate magnetic field strength (11.7 T). The ³³S NMR parameters, along with those measured from ¹⁴N using frequency-swept pulses, were then used to assess the accuracy of various proposed crystal structures.