Ab initio calculations of the charge densities in tricarbonyl(boat p-xylene)chromium complexes

Add time:07/29/2019    Source:sciencedirect.com

Ab initio SCF calculations predict that the charge densities on the aryl carbons of Cr(boat p-xylene)(CO)3 and also the difference in charge density from the free boat p-xylene are dependent on the degree of deformation of the boat. This prediction is consistent with the observed geometry-dependent 13C NMR complexation shifts of Cr(paracyclophane)(CO)3 complexes.

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