Abstract
Ring currents in (C6H6)Cr(CO)3, 1, (cis-1,3-butadiene)Cr(CO)4 (4), (C6H6)2Cr (5), (C4H4)Fe(CO)3 (6), and (cis-1,3-butadiene)Fe(CO)3 (8) have been assessed by σ−π disected nucleus independent chemical shift (NICS) calculations. Shielding contributions from the C−C(π) orbitals to the NICS values reveal that there is no quenching of ring current in the benzene ring of 1 or in dibenzene chromium 5. The previously reported paratropic ring current for 1 is shown to be a consequence of latent aromaticity in 1,3-butadiene chromium tetracarbonyl 4 (one of the molecules used in the magnetic susceptibility equation). NICS values, a diatropic ring current, and a positive aromatic stabilization energy (ASE) all point to this aromaticity. NICS values for cyclobutadiene iron tricarbonyl, 6, show moderately sized diamagnetic shielding above the plane of the four-membered ring. In addition, 6 has a negative magnetic susceptibility exaltation (MSE) (diatropic ring current), quite opposite from the large paratropic current ...
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