. . . . . . . . . . . . . .©
NMR-SHARC : history
Entry No 3ooo

SHARC GIAO-MP2/tzp C3H8 _0. //RMP2-FC/6-31GD /C2v @m
TEXT SMILES strings CCC = n-C3H8 = CCC (Computer-Chemistry-Center ERlangen)
DATE Wed May 15 21:31:30 MET 1996
The NMR-SHARC(c)/ CACTVS browser (cssharc) can not only retrieve the archive but also generate several Display formats from the NMR-SHARC entry ; e.g.: .xyz (pure cartesian coordinates) , .wrl (VRML file) and other formats.

If you are interested in the NMR chemical shift ...
The advantage of VRML over a picture is not only that you can choose the perspective from where to look at the molecule BUT FURTHER MORE you can klick on an atom (Ctl. + Mouse button) and get attached information (e.g. 13C NMR chemical shift; you need a VRML viewer for this) .

If you are interested in the main components of the magnetic shilding tensor the skript sharc2xmol transforms your NMR-SHARC file into an .xyz file for X-Mol
Please switch X-Mol Display for Atomic Charge on
-> to see the isotropic shielding values.
Please switch X-Mol Display Vectors on
-> to see arrows representing the main pomponents of the magnetic shielding tensor.
You can see from the equal length of the arrows that the magnetic shielding is about equal in all directions. If there would be any prefered orientation the tensor would have zero anisotropy.


dransfld@ccc.uni-erlangen.de 1996-05-16