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The nonlinearity of the NCO group, as to be calculated after the CNDO method and in agreement with some experimental data, has been investigated systematically. The energy values, calculated for different angles, show the nuclear repulsion energy to be the determining factor for the bent (trans-) configuration of these compounds. The extent of this angle cannot be explained with classical chemical characteristics. A significant correlation is found, however, with the electronic situation at the C-atom, whose net charge and covalent bonding are likewise influenced by the NCO angle.

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Zur Nichtlinearität der NCO-Gruppe (MO-SCF-Berechnungen an Isocyanaten III) / The Nonlinearity of the NCO-Group (MO-SCF Calculations on Isocyanates III)