Author ORCID Identifier

https://orcid.org/0000-0002-2956-9781

Document Type

Article

Publication Date

2-2007

Publication Title

The Journal of Physical Chemistry

Volume

111

Issue

10

First Page

1981

Last Page

1989

DOI

10.1021/jp064799y

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···π bound complex from being the most stable. Furthermore, unlike the anionic complexes, the π···cation···π ([Ar···NO···Ar]+) complexes do not correspond to a “doubling” of the parent half-sandwich.

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