WSOLIDS1: Solid-State NMR Spectrum Simulation, Version 1.17.30, 23.05.2001 [General - Calculation Models - Changes - Availability]   [ Go Home ]

General:

• This is a 16-bit program that runs under MS Windows 3.1, 9x, and NT 4.0 to simulate solid-state NMR spectra (it does not iterate yet)
• Calculations typically take a few seconds to complete
• An experimental spectrum can be read in one of the following formats: Bruker WinNMR, Bruker WinNMR ASCII, Chemagnetics Spinsight, and a native ASCII format
• Calculated spectra can be displayed in absorption, first derivative, or second derivative mode
• Output of calculated spectra is in WinNMR format. WinNMR or a similar program (e.g., SpecPlot)is used for plotting

Supported Calculation Models:

1. Static: Chemical shift anisotropy
   Spectrum of a static powder sample showing chemical shift anisotropy ("powder pattern").

2. Static: Dipolar-chemical shift (A2, AX)
   Chemical shift anisotropy, direct dipole-dipole coupling and indirect spin-spin coupling for a homonuclear pair of equivalent spin-1/2 nuclei (A2 approximation) or a heteronuclear spin pair in a static powder sample (AX approximation).

3. Static: Dipolar-Chemical Shift (AB)
   Chemical shift anisotropy, direct dipole-dipole coupling and indirect spin-spin coupling for a homonuclear pair of spin-1/2 nuclei, including "second-order" effects, in a static powder sample (AB).

4. Static: Quadrupolar Nucleus
   Quadrupolar interaction up to second order for the observed nucleus, including chemical shift anisotropy, for a static powder sample. Optionally, dipolar and indirect coupling to a heteronucleus can be added (note: quadrupolar interaction, if any, is neglected for the coupled heteronucleus).

5. MAS: Chemical shift anisotropy (HB)
   Spectrum of a powder sample spinning at the magic angle, showing chemical shift anisotropy; uses Herzfeld-Berger tables.

6. MAS: Quadrupolar nucleus
   Spectrum of central transition of a quadrupolar nucleus in a powder sample spinning rapidly at the magic angle.

7. MAS: Spin-1/2 -- Spin-S (Diag.)
   Considers spin-spin interactions with a quadrupolar nucleus under magic-angle spinning, using full matrix diagonalization.

8. MAS: Spin-1/2 -- Spin-S (Stick)
   Considers spin-spin interactions with quadrupolar nuclei under magic-angle spinning, using first-order perturbation theory and "stick" approach.

9. MAS: Spin-1/2 -- Spin-S (Shape)
   Considers spin-spin interactions with a quadrupolar nucleus under magic-angle spinning, using first-order perturbation theory to calculate the line shape.

10. VAS: Dipolar-chemical shift (A2, AX)
    Considers chemical shift and spin-spin interactions for a homo- or heteronuclear pair of nuclei, i.e. A2 or AX approximation, under variable-angle spinning (fast spinning limit).

11. VAS: Dipolar-chemical shift (AB)
    Considers chemical shift and spin-spin interactions for a homonuclear pair of nuclei, i.e. AB approximation, under variable-angle spinning (fast spinning limit)

Changes versus release 1.17.28

• Included new Herzfeld-Berger tables that are more accurate at higher values of m. The tables were calculated using a home-made dedicated program on a Pentium 400 MHz PC and required almost a week of computer time.

Availability

The program is available at no cost if you write me an email. Please specify whether you can receive binary email attachments; the installation file is about 912 KB in size.

[ Go Home ] | last modified: 27.09.2001