Substituent effects on the frontier molecular orbitais of aryl isonitriles

摘要: Abstract An investigation of the frontier molecular orbitais ofo- and p-RC6H4NC (R=H, CH3, NO2, F, Cl, CF3, OCH3) was carried out so that a thorough understanding intricacies σ donation π acceptance could be developed used to modify subtly electron density on metal centers. The results this study-Indicate substituent position (ortho vs. para ) does alter in ligand appreciably substitution phenyl ring with groups indicated has smaller effect σ-donating ability than it π-accepting isonitrile ligand. abilities ligands increase order o-, p-CH3OC6H4NC, p-CH3C6H4NC, p-C6H5NC, p-FC6H4NC, p-CF3C6NC, p-ClC6H4NC, p-NO2C6H4NC while decreases order. energies σ-donor π-acceptor are shown correlate well observed E 1 2 values Cr(RC6H4NC)6 Mn(RC6H4NC)6+1 complexes. This demonstrates how theoretical can useful physical properties isonitrile-metal