Computer-intensive simulation of solid-state NMR experiments using SIMPSON

Tošner, Zdeněk; Andersen, Rasmus; Stevensson, Baltzar; Edén, Mattias; Nielsen, Niels Chr.; Vosegaard, Thomas

doi:10.1016/j.jmr.2014.07.002

Cited by 158 publications

(131 citation statements)

References 90 publications

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“…The 13 C CP CSA Amplification [39,40] spectrum of the BTA considered in this study is shown in Figure 7 each analyzed carbon environment is given by the 95% confidence interval as extracted from the rms deviation 2D contour plots shown in (e-g). [41,42,69] The parameters extracted at the minima of these 2D surfaces are given in Table 3 for the three sites of interest.…”

Section: Solution Studymentioning

confidence: 99%

Columnar self-assembly of N,N′,N′′-trihexylbenzene-1,3,5-tricarboxamides investigated by means of NMR spectroscopy and computational methods in solution and the solid state

Banach

Invernizzi

Baudin

et al. 2017

Phys. Chem. Chem. Phys.

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Section: Solution Studymentioning

confidence: 99%

Columnar self-assembly of N,N′,N′′-trihexylbenzene-1,3,5-tricarboxamides investigated by means of NMR spectroscopy and computational methods in solution and the solid state

Banach

Invernizzi

Baudin

et al. 2017

Phys. Chem. Chem. Phys.

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show abstract

“…6. The cross peaks, located at (10,30) and (10,30) in the (f 2 , f 1 ) plane, show a fine structure, known as an antiphase quadruplet. Each member of the multiplet has a pure absorption shape and is separated from the other members by J Hz.…”

Section: Processing For a Double Absorption Shapementioning

confidence: 99%

“…Each member of the multiplet has a pure absorption shape and is separated from the other members by J Hz. Two peaks also appear on the main diagonal [at (10,10) and (30,30)]. These diagonal peaks have a complicated double dispersion shape.…”

Section: Processing For a Double Absorption Shapementioning

confidence: 99%

“…The phase acquired by a component of the density matrix is proportional to its coherence order. Thus, in the i s th slice, a coherence of order m acquires a phase difference with respect to slice 1 of D/ i 52mggi s s p [10] This dispersion of phases can be undone using a gradient of opposite strength, thus producing a gradient echo. A more general form of refocusing operates within a pulse sequence.…”

Section: Gradient-enhanced Dqf Cosymentioning

confidence: 99%

“…Antiope (9), Simpson (10), and Spinevolution (11) are very powerful programs that are at their best for solid state NMR applications. Graveron-Demilly et al (12) proposed a Fortran program which makes no reference to spin eigenfunctions.…”

Section: Introductionmentioning

confidence: 99%

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Spin algebra andNMRtheory using numerical software

Grivet

2015

Concepts Magnetic Resonance

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A simple method to execute spin algebra computations is presented. It uses the high-level numerical program Scilab and its large and convenient set of linear algebra routines. The techniques thus developed are applied to various nuclear magnetic resonance (NMR)-related simulations. Static spectra of AB and ABC spin systems are computed. Free precession of single or multispin systems are simulated using the density matrix formalism. Magnetization transfer under simple pulse sequences is examined. Matrices representing product operators are displayed and coherence orders are explained. COSY correlation maps for two and three spins are obtained without approximation. The simulation of a DQF-COSY spectrum, with its eight-step phase program, is explained. Two simple pulsed field gradient experiments are described. Computation times are under 100 s on a 1.66-GHz laptop computer. The approach is elementary, requiring only a basic knowledge of spin quantum mechanics.

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Solid‐State NMR Spectroscopy: Introduction for Solid‐State Chemists

Zehe

Siegel

Senker

2017

Handbook of Solid State Chemistry

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Solid‐state nuclear magnetic resonance spectroscopy ( ssNMR ) is a powerful and flexible tool for deriving structural and dynamical information for a broad variety of material classes ranging from metals, intermetallics, and ceramics over organic, inorganic, and metal–organic frameworks to molecular crystals and polymers. The combination of relaxation experiments, lineshape analyses, and 2 D exchange techniques spans a dynamical window of about 14 decades with correlation times ranging from 10 −12 s for fast ion conduction and up to 100 s for the relaxation close to the glass transition. ssNMR is element selective and thus able to identify chemical building units and simultaneously probes their homo‐ and heteronuclear through‐bond and through‐space connectivities, orientation correlations, as well as distances up to a few nanometers. Thus, ssNMR is ideally suited and often used to complement diffraction studies and quantum chemical calculations. It does not suffer from a loss of long‐range order and may equally be applied to crystalline, disordered, and amorphous materials to make progress on the structure elucidation of complex compounds. This chapter provides an overview of fundamental aspects of ssNMR , including the most important nuclear spin interactions and their typical spectral lineshapes for both wideline and high‐resolution experiments. Based on this, we describe the development and application of various 1 D and 2 D NMR techniques, for both structural and dynamical aspects, on selected examples taken from the recent literature. In particular, we focus on strengths, weaknesses, and the expressiveness of the individual methods.

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Computer-intensive simulation of solid-state NMR experiments using SIMPSON

Cited by 158 publications

References 90 publications

Columnar self-assembly of N,N′,N′′-trihexylbenzene-1,3,5-tricarboxamides investigated by means of NMR spectroscopy and computational methods in solution and the solid state

Columnar self-assembly of N,N′,N′′-trihexylbenzene-1,3,5-tricarboxamides investigated by means of NMR spectroscopy and computational methods in solution and the solid state

Spin algebra andNMRtheory using numerical software

Solid‐State NMR Spectroscopy: Introduction for Solid‐State Chemists

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