Sweet J
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| - | Sweet J <cite>sweetj</cite> is a small | + | Sweet J <cite>sweetj</cite> is a small program that calculates the vicinal coupling constant in the substituted aliphatic hydrocarbons from the dihedral angle. Sweet J can evaluate a generalized Karplus equation or the more complex equation by Haasnoot at al. <cite>altona08</cite>, which also takes the elecronegativity of the substituents into account. |
The program was originally written in 1995 for the Macintosh. | The program was originally written in 1995 for the Macintosh. | ||
Current revision
Sweet J [1] is a small program that calculates the vicinal coupling constant in the substituted aliphatic hydrocarbons from the dihedral angle. Sweet J can evaluate a generalized Karplus equation or the more complex equation by Haasnoot at al. [2], which also takes the elecronegativity of the substituents into account.
The program was originally written in 1995 for the Macintosh. In 2009 it was ported to Mac OS 10.5.
author: Giuseppe Balacco
official site: http://www.inmr.net/sweetj.html
Literature
- Balacco, G. A Desktop Calculator for the Karplus Equation. Journal of Chemical Information and Computer Sciences 36(4):885–887, 1996. BibTeX
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Haasnoot, CAG and de Leeuw, F and Altona, C. The relationship between proton-proton NMR coupling constants and substituent electronegativities—I An empirical generalization of the karplus equation. Tetrahedron 36:2783--2792, 1980. BibTeX
