Abstract
Adenine complexes with nitrosonium ion have been studied by the RI-MP2/L1 quantum-chemical method. Addition of nitrosonium ion to adenine tautomers produces a set of nitrosonium complexes of different types (1η–3η). n-Complexes involving NO+ coordination to nitrogen atoms are more energetically favorable than π-complexes. The global minimum on the potential energy surface is occupied by the complex of 7H-adenine tautomer with nitrosonium ion coordinated at the N3 atom.
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