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Aggregation and Sol...
Aggregation and Solvation of Chiral N,P-Amide Ligands in Coordinating Solvents: A Computational and NMR Spectroscopic Study
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- Rönnholm, Petra, 1969 (author)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi och molekylärbiologi,Department of Chemistry and Molecular Biology
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- Nilsson Lill, Sten O., 1970 (author)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi och molekylärbiologi,Department of Chemistry and Molecular Biology
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- Gräfenstein, Jürgen, 1963 (author)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi och molekylärbiologi,Department of Chemistry and Molecular Biology
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- Norrby, Per-Ola, 1962 (author)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi och molekylärbiologi,Department of Chemistry and Molecular Biology
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- Pettersson, Mariell, 1984 (author)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi och molekylärbiologi,Department of Chemistry and Molecular Biology
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- Hilmersson, Göran, 1966 (author)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi och molekylärbiologi,Department of Chemistry and Molecular Biology
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(creator_code:org_t)
- 2012-07-03
- 2012
- English.
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In: Chempluschem. - : Wiley. - 2192-6506. ; 77:9, s. 799-806
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Abstract
Subject headings
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- The lithium amides of a series of chiral N,P ligands were studied in solution. This ligand class had been shown previously to give good selectivities in asymmetric alkylation of benzaldehyde. These lithium amides were found to aggregate into dimers with surprisingly strong coordination of phosphorus to lithium. The equilibrium between dimeric forms was found to depend strongly on non-bonded interactions within the solute and between solute and solvent. Only if dispersion and free-energy contributions were scaled to approximately 20?% of the gas-phase values was it possible to reproduce the experimentally observed aggregation preferences. NMR spectroscopic shieldings were calculated and found to correlate well with the experimentally observed shifts. Calculated Li,P couplings were shown to be a sensitive measure of the Li?P distance.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Keyword
- aggregation
- density functional calculations
- lithium
- NMR spectroscopy
- N
- P ligands
- molecular-orbital methods
- transition-metal-complexes
- chemical-shift
- calculations
- gaussian-type basis
- lithium amide
- asymmetric addition
- ab-initio
- dispersive interactions
- substitution energies
- dft methods
- garrity jf
- 1985
- journal of the american chemical society
- v107
- p1810
- att lm
- 1995
- tetrahedron-asymmetry
- v6
- p2165
Publication and Content Type
- ref (subject category)
- art (subject category)
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