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Article: Silver(I) affinities of amides: A combined ab initio and experimental study

TitleSilver(I) affinities of amides: A combined ab initio and experimental study
Authors
Issue Date2004
PublisherRoyal Society of Chemistry. The Journal's web site is located at http://www.rsc.org/pccp
Citation
Physical Chemistry Chemical Physics, 2004, v. 6 n. 1, p. 144-153 How to Cite?
AbstractThe interaction of Ag + with amides was studied through prototypical systems mimicking the binding of Ag + to the peptide bond. The Ag + binding affinities (energies) of formamide, N-methylformamide, N,N-dimethylformamide, acetamide, N-methylacetamide and N,N-dimethylacetamide were determined by the mass spectrometric kinetic method to be 162, 179, 193, 181, 198 and 208 kJ mol -1, respectively, with an estimated uncertainty of ±11 kJ mol -1. The relative stability of different possible Ag + binding modes was investigated effectively at the ab initio CCSD(T)/[HW(f),6-31+G(d)] level of theory. The absolute theoretical affinities are in good general agreement with the experimental values, even though calculated values tend to be too high by an average of 10 kJ mol -1. The theoretical results show that Ag + binds preferentially to the amide carbonyl oxygen, whereas monodentate binding to the amino nitrogen, or bidentate binding to both oxygen and nitrogen, are about 40 to 60 kJ mol -1 less stable. Methyl substitution at the amide carbon and amino nitrogen enhances the Ag + affinity by increasing the molecular polarizability of the amide. The effects of C-methyl and N-methyl substitution on Ag + binding at the amide carbon and amino nitrogen are found to be significantly different and this difference is discussed.
Persistent Identifierhttp://hdl.handle.net/10722/167908
ISSN
2015 Impact Factor: 4.449
2015 SCImago Journal Rankings: 1.836
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorNg, KMen_US
dc.contributor.authorLi, WKen_US
dc.contributor.authorWo, SKen_US
dc.contributor.authorTsang, CWen_US
dc.contributor.authorMa, NLen_US
dc.date.accessioned2012-10-08T03:12:48Z-
dc.date.available2012-10-08T03:12:48Z-
dc.date.issued2004en_US
dc.identifier.citationPhysical Chemistry Chemical Physics, 2004, v. 6 n. 1, p. 144-153en_US
dc.identifier.issn1463-9076en_US
dc.identifier.urihttp://hdl.handle.net/10722/167908-
dc.description.abstractThe interaction of Ag + with amides was studied through prototypical systems mimicking the binding of Ag + to the peptide bond. The Ag + binding affinities (energies) of formamide, N-methylformamide, N,N-dimethylformamide, acetamide, N-methylacetamide and N,N-dimethylacetamide were determined by the mass spectrometric kinetic method to be 162, 179, 193, 181, 198 and 208 kJ mol -1, respectively, with an estimated uncertainty of ±11 kJ mol -1. The relative stability of different possible Ag + binding modes was investigated effectively at the ab initio CCSD(T)/[HW(f),6-31+G(d)] level of theory. The absolute theoretical affinities are in good general agreement with the experimental values, even though calculated values tend to be too high by an average of 10 kJ mol -1. The theoretical results show that Ag + binds preferentially to the amide carbonyl oxygen, whereas monodentate binding to the amino nitrogen, or bidentate binding to both oxygen and nitrogen, are about 40 to 60 kJ mol -1 less stable. Methyl substitution at the amide carbon and amino nitrogen enhances the Ag + affinity by increasing the molecular polarizability of the amide. The effects of C-methyl and N-methyl substitution on Ag + binding at the amide carbon and amino nitrogen are found to be significantly different and this difference is discussed.en_US
dc.languageengen_US
dc.publisherRoyal Society of Chemistry. The Journal's web site is located at http://www.rsc.org/pccpen_US
dc.relation.ispartofPhysical Chemistry Chemical Physicsen_US
dc.titleSilver(I) affinities of amides: A combined ab initio and experimental studyen_US
dc.typeArticleen_US
dc.identifier.emailNg, KM:kwanmng@hku.hken_US
dc.identifier.authorityNg, KM=rp00766en_US
dc.description.naturelink_to_subscribed_fulltexten_US
dc.identifier.doi10.1039/b308798ken_US
dc.identifier.scopuseid_2-s2.0-1642533619en_US
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-1642533619&selection=ref&src=s&origin=recordpageen_US
dc.identifier.volume6en_US
dc.identifier.issue1en_US
dc.identifier.spage144en_US
dc.identifier.epage153en_US
dc.identifier.isiWOS:000187438000023-
dc.publisher.placeUnited Kingdomen_US
dc.identifier.scopusauthoridNg, KM=26026091100en_US
dc.identifier.scopusauthoridLi, WK=7501792241en_US
dc.identifier.scopusauthoridWo, SK=6701683232en_US
dc.identifier.scopusauthoridTsang, CW=7202935952en_US
dc.identifier.scopusauthoridMa, NL=7103357185en_US

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