title: A computational study on the interaction of the nitric oxide ions NO+ and NO- with the side groups of the aromatic amino acids.
abstract: The interaction of the nitric oxide ions NO+ and NO- with benzene (C6H6) and the aromatic R-groups of the amino acids phenylalanine (Phe), tyrosine (Tyr), histidine (His), and tryptophan (Trp) have been examined using the DFT method B3LYP and the conventional electron correlation method MP2. In particular, the structures and complexation energies of the resulting half-sandwich Ar...NO+/- and sandwich [Ar...NO...Ar]+/- complexes have been considered. For the Ar...NO+ complexes, the presence of an electron rich heteroatom within or attached to the ring is found to not preclude the cation...pi bound complex from being the most stable. Furthermore, unlike the anionic complexes, the pi...cation...pi ([Ar...NO...Ar]+) complexes do not correspond to a "doubling" of the parent half-sandwich.
authors.affiliation: Department of Chemistry and Biochemistry, University of Windsor, Windsor, Ontario N9B 3P4, Canada.
authors.forename: Jesse J
authors.initials: JJ
authors.lastname: Robinet
authors.forename: Cristina
authors.initials: C
authors.lastname: Baciu
authors.forename: Kyung-Bin
authors.initials: KB
authors.lastname: Cho
authors.forename: James W
authors.initials: JW
authors.lastname: Gauld
mesh_terms: D024322:Amino Acids, Aromatic / Q000737:chemistry*; D000838:Anions / Q000737:chemistry; D001554:Benzene / Q000737:chemistry; D002412:Cations / Q000737:chemistry; D003198:Computer Simulation; D008956:Models, Chemical; D009569:Nitric Oxide / Q000737:chemistry*
chemical_list: D024322:Amino Acids, Aromatic; D000838:Anions; D002412:Cations; D009569:Nitric Oxide; D001554:Benzene