کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5420922 | 1395482 | 2007 | 15 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Simulations of molecular dynamics in solid-state NMR spectra of spin-1 nuclei including effects of CSA- and EFG-terms up to second order
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Simulations of molecular dynamics in solid-state NMR spectra of spin-1 nuclei including effects of CSA- and EFG-terms up to second order Simulations of molecular dynamics in solid-state NMR spectra of spin-1 nuclei including effects of CSA- and EFG-terms up to second order](/preview/png/5420922.png)
چکیده انگلیسی
By numerical simulations MAS and QCPMG methods for acquiring spectra of spin-1 nuclei were compared in order to determine the most sensitive experiment for analysis of molecular dynamics. To comply with the large quadrupolar constants for 14N and the CSA reported for 6Li both of these interactions are included up to second order. For 2H and 6Li both QCPMG and single-pulse MAS experiments were suitable for dynamics studies whereas the single-pulse MAS experiment were the method of choice for investigation of 14N dynamics for CQ's larger than 750Â kHz at 14.1Â T. This property prohibits excitation of the 14N lineshape using either single hard or softer composite rf-pulses. Focusing on 14N it was demonstrated that the centerband lineshape is sensitive toward both off-MAS and CSA effects. In addition, excitation by real-time pulses showed that proper lineshapes corresponding to a site with a CQ of 3Â MHz may be excited by a very short pulse.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Nuclear Magnetic Resonance - Volume 31, Issue 2, April 2007, Pages 100-114
Journal: Solid State Nuclear Magnetic Resonance - Volume 31, Issue 2, April 2007, Pages 100-114
نویسندگان
Flemming H. Larsen,