HNO is an interesting molecule in chemistry and plays significant roles in many biological processes. Many HNO biological interactions occur with heme proteins. Previous experimental work show some interesting trends of metal center effects on HNO binding. We present the first report to systematically examine the metal center effects using established quantum chemical methods. Our results indicate that 1) d6 metals were found to bind with HNO stably, but not the d10 and s0 metals; 2) late transition metals were found to bind with HNO more stably than early transition metals; 3) in the same period and with the same electronic configuration, the metal with a low oxidation state was found to have stronger HNO binding than the metal with a high oxidation state. Interestingly, all these trends were found to originate from one unique feature of HNO. These results shall facilitate future bioinorganic studies of HNO metal systems.

HNO binding in hemes: Effects from metal's electronic configuration, position in the periodic table, and oxidation state

244th National Meeting (2012)

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