The crystal structure of l-arginine

Courvoisier, Emilie, Williams, Philip Andrew, Lim, Gin Keat, Hughes, Colan Evan and Harris, Kenneth David Maclean ORCID: https://orcid.org/0000-0001-7855-8598 2012. The crystal structure of l-arginine. Chemical Communications 48 (22) , pp. 2761-2763. 10.1039/c2cc17203h

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Abstract

Mono-, di- and trinuclear Pd(II) complexes of 2,5-pyridinedihydroxamic acid (2,5-pyha) are reported. The X-ray crystal structure of the mononuclear complex, [Pd(en)(2,5-pyha-(1H))]Cl (en = ethylenediamine), was determined exhibiting an (N-py,N) binding mode of 2,5-pyha where (N-py,N) is through a pyridine N and deprotonated hydroxamate N. Such a coordination mode has never previously been observed for a Pd(II) hydroxamato complex. The first examples of di- and trinuclear Pd(II) complexes of a hydroxamic acid are described where one 2,5-pyha ligand acts as a bridge for two and three Pd(en) moieties, respectively. The stability of potential binding modes of 2,5-pyha for a proposed dinuclear complex were investigated by density functional theory at the RI-BP86/def2-TZVP level, in the Turbomole package. It was found that (N-py,N), (O,O')(2) gave the more stable complex where (N-py,N') is through a pyridine N and deprotonated hydroximate N and (O,O')(2) is via the carbonyl oxygen atom and the deprotonated hydroxyl group of the hydroxamic acid at the 2-position on the pyridine ring. A trinuclear complex, [{Pd(en)}(3)(2,5-pyha(4H))](PF6)(2) was isolated and fully characterised. Spectroscopic studies indicate that the coordination modes are (N-py,N), (O,O')(2) and (O,O')(5) where (N-py,N') is through a pyridine N and deprotonated hydroximate N and (O,O') is via doubly deprotonated hydroximate groups at positions 2 and 5 on the pyridine ring. Stability constants for the mono-, di- and trinuclear [Pd(en)](2+) complexes of 2,5-pyridinedihydroxamic acid are also reported. In solution at equimolar concentrations, 2,5-pyha effectively binds one equivalent of Pd(II) to give a mononuclear Pd(II) 2,5-pyha complex and under strongly acidic conditions. In addition formation of stable trinuclear Pd(II) 2,5-pyha complexes are favoured at an excess of Pd(II).

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Advanced Research Computing @ Cardiff (ARCCA) Chemistry
Subjects:	Q Science > QD Chemistry
Publisher:	RSC Publishing
ISSN:	1359-7345
Last Modified:	20 Oct 2022 07:48
URI:	https://orca.cardiff.ac.uk/id/eprint/26433

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