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Chem."},{"key":"ref45\/cit45","unstructured":"In eqs5a\u22125c, the \u2191\/\u2193 superscripts denote a spin coupling which, going from left to right, increases\/decreases the total spin of the configuration state function by \u0394S= 1\/2."},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"6084","DOI":"10.1021\/ja960036k","volume":"118","author":"Ray M.","year":"1996","journal-title":"J. Am. Chem. Soc."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"7802","DOI":"10.1021\/ic050486q","volume":"44","author":"Tangen E.","year":"2005","journal-title":"Inorg. Chem."},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"3665","DOI":"10.1021\/ic000159c","volume":"39","author":"Hayes R. G.","year":"2000","journal-title":"Inorg. Chem."},{"key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"2498","DOI":"10.1139\/v75-355","volume":"53","author":"McGarvey B. R.","year":"1975","journal-title":"Can. J. Chem."},{"key":"ref50\/cit50","unstructured":"It might be useful to include the residual spin population on the equatorial ligand atoms in the spin population of iron. Such modified spin populations of Fe were also calculated (see theSupporting Information). They lead to very similar conclusions as the original spin populations."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"1121","DOI":"10.1080\/00268979300102921","volume":"80","author":"Laming G. J.","year":"1993","journal-title":"Mol. Phys."},{"key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"11399","DOI":"10.1021\/ja051811b","volume":"127","author":"Remenyi C.","year":"2005","journal-title":"J. Am. Chem. Soc."},{"key":"ref53\/cit53","unstructured":"In some previous studies (refs2 and 64), a non-polarized spin density was reported for the B3LYP calculations onS= 1\/2 complex1(with about 50% of the spin population on NO and the other 50% on Fe). This probably corresponds to a different electromer than the one described in this study, of slightly higher energy (2.3 kcal\/mol) and with a slightly shorter (0.1 \u00c5) Fe\u2212NO distance. The values given in parentheses were obtained from B3LYP\/B optimizations of both electromers."},{"key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"8914","DOI":"10.1021\/jp9722115","volume":"101","author":"Rovira C.","year":"1997","journal-title":"J. Phys. Chem. A"},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"781","DOI":"10.1016\/j.jpcs.2003.11.015","volume":"65","author":"Neese F.","year":"2004","journal-title":"J. Phys. Chem. Solids."},{"key":"ref56\/cit56","doi-asserted-by":"crossref","first-page":"841","DOI":"10.1021\/jp064091j","volume":"111","author":"Strickland N.","year":"2007","journal-title":"J. Phys. Chem. B"},{"key":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","volume":"77","author":"Perdew J. 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