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Solvent effects on ...
Solvent effects on 15N NMR coordination shifts
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- Kleinmaier, Roland (författare)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi och molekylärbiologi,Svenskt NMR-centrum vid Göteborgs universitet,Department of Chemistry and Molecular Biology,Swedish NMR Centre at Göteborg University,University of Gothenburg
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- Arenz, Sven, 1976 (författare)
- Gothenburg University,Göteborgs universitet,Svenskt NMR-centrum vid Göteborgs universitet,Institutionen för kemi och molekylärbiologi,Swedish NMR Centre at Göteborg University,Department of Chemistry and Molecular Biology,University of Gothenburg
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- Karim, Alavi, 1986 (författare)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi och molekylärbiologi,Svenskt NMR-centrum vid Göteborgs universitet,Department of Chemistry and Molecular Biology,Swedish NMR Centre at Göteborg University,University of Gothenburg
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- Carlsson, Anna-Carin, 1976 (författare)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi och molekylärbiologi,Svenskt NMR-centrum vid Göteborgs universitet,Department of Chemistry and Molecular Biology,Swedish NMR Centre at Göteborg University,University of Gothenburg
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- Erdelyi, Mate, 1975 (författare)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi och molekylärbiologi,Svenskt NMR-centrum vid Göteborgs universitet,Department of Chemistry and Molecular Biology,Swedish NMR Centre at Göteborg University,University of Gothenburg,organisk kemi
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(creator_code:org_t)
- 2012-12-04
- 2013
- Engelska.
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Ingår i: Magnetic resonance in chemistry : MRC. - : Wiley. - 1097-458X .- 0749-1581. ; 51:1, s. 46-53
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Abstract
Ämnesord
Stäng
- (15)N NMR chemical shift became a broadly utilized tool for characterization of complex structures and comparison of their properties. Despite the lack of systematic studies, the influence of solvent on the nitrogen coordination shift, Δ(15)N(coord), was hitherto claimed to be negligible. Herein, we report the dramatic impact of the local environment and in particular that of the interplay between solvent and substituents on Δ(15)N(coord). The comparative study of CDCl(3) and CD(3)CN solutions of silver(I)-bis(pyridine) and silver(I)-bis(pyridylethynyl)benzene complexes revealed the strong solvent dependence of their (15)N NMR chemical shift, with a solvent dependent variation of up to 40ppm for one and the same complex. The primary influence of the effect of substituent and counter ion on the (15)N NMR chemical shifts is rationalized by corroborating Density-Functional Theory (nor discrete Fourier transform) calculations on the B3LYP/6-311+G(2d,p)//B3LYP/6-31G(d) level. Cooperative effects have to be taken into account for a comprehensive description of the coordination shift and thus the structure of silver complexes in solution. Our results demonstrate that interpretation of Δ(15)N(coord) in terms of coordination strength must always consider the solvent and counter ion. The comparable magnitude of Δ(15)N(coord) for reported transition metal complexes makes the principal findings most likely general for a broad scale of complexes of nitrogen donor ligands, which are in frequent use in modern organometallic chemistry.
Ämnesord
- NATURVETENSKAP -- Biologi -- Biokemi och molekylärbiologi (hsv//swe)
- NATURAL SCIENCES -- Biological Sciences -- Biochemistry and Molecular Biology (hsv//eng)
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
- NATURVETENSKAP -- Kemi -- Organisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Organic Chemistry (hsv//eng)
Nyckelord
- Fourier Analysis
- Magnetic Resonance Spectroscopy
- methods
- Nitrogen Isotopes
- Solvents
- chemistry
- Solvents
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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