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Structure of AcMet‐Gly and its interaction with palladium(II) tetraaqua complex studied by electrospray mass spectrometry and density functional theory
Author(s) -
Jin Chen,
Zhang Lin,
Hong Jin,
Yang GaoSheng,
Zhu LongGen
Publication year - 2004
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.20040220609
Subject(s) - chemistry , electrospray ionization , palladium , mass spectrometry , amide , aqueous solution , crystallography , density functional theory , chelation , inorganic chemistry , computational chemistry , organic chemistry , catalysis , chromatography
The structure of dipepide AcMet‐Gly was determined by X‐ray crystallographic analysis. It possesses mono‐clinic, space group P2 1 (No. 4). with cell dimensions of α=0.8571(2) nm, b=0.5871(2) nm, c= 1.197(3) nm, β= 99.290(10)°. V=0.5944(15) nm 3 , Z=2, μ=2.74 cm −1 . Mononuclear chelates, described as [Pd(X)(S,N,O‐ AcMet‐Gly)] − , in which Pd(II) is coordinated by thioether, deprotonated amide nitrogen, carbonyl oxygen of me‐thionine and X (AcMetGly or other ligands present in aqueous solution or in mobile phase solution), were detected 5 min after mixing AcMet‐Gly with [Pd(H 2 O) 4 ] 2‐ at room temperature using electrospray ionization mass spectrometry. The geometry of [Pd(H 2 O)( S,N,O ‐AcMet‐Gly)] − is optimized at density functional B3LYP/LanL2DZ level. The fused five‐ and six‐membered chelate is responsible for cleavage of Met‐Gly bond. This is the first time to provide a direct evidence for Pd(II)‐mediated cleavage of dipeptides via external solvent attack.