Theoretical and spectroscopic studies of the structure-property relationships in the mono-substituted arene)chromiumtricarbonyl complexes /

Abstract

Over the decades there have been many classical studies done on the "three legged piano stool" complexes (YJ6-arene)Cr(COk However, these complexes still have a number of questions to be answered in the matter of their structure-property relationships. One of these problems is the underlying reason for observed structural distortions in the planarity of the chromium tricarbonyl substituted arenes complexes. It has been shown that these distortions are correlated to the n-donor/acceptor abilities of the substituent(s) on the arene. We have continued these studies for a series of model mono-substituted (YJ6arene) Cr(CO)3 complexes via their photoelectron spectral and molecular orbital characterizations. Our results are in general agreement with past qualitative reports. In particular, the arene-chromium bond seems to be strengthened by n-acceptors and weakened by n-donors which is in agreement with the elementary valence bond arguments.