Dac reaction.m

Example Diels-Alder cycloaddition reaction settings: pentadiene (reactant), acrylonitrile (reactant), exo-norbornene (product), endo-norbornene (product), and acetonitrile (solvent). Atom coordinates and chemical shift anisotropies are pulled from a DFT calculation; isotropic chemical shifts and J-couplings are experimental (some J-coupling signs are missing).

Syntax

    [sys,inter,bas,kin]=dac_reaction()

Parameters

    none

Outputs

    sys, inter, bas - Spinach input data structures, remember
                      to specify the field in sys.magnet

    kin - matching tables for which nuclei go where in which
          of the two chemical reactions

See also

Spin system specification, Standard spin systems

Version 2.11, authors: Anupama Acharya, Bruno Linclau, Madhukar Said, Ilya Kuprov