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85007631010
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The gas phase computations do not consider polar solvent effects or hydrogen bonds, which should even more stabilize hydroxy groups
-
The gas phase computations do not consider polar solvent effects or hydrogen bonds, which should even more stabilize hydroxy groups.
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45
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0011805675
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5 see: a) W. Kutzelnigg, J. Wasilewski, J. Am. Chem. Soc. 1982, 104, 953-960: for examples of unusually coordinated phosphorus compounds see: b) F. Zurmuehlen, M. Regitz, New J. Chem. 1989, 13, 335-340; c) F. Zurmuehlen, M. Regitz, Angew. Chem. 1987, 99, 65-67: Angew. Chem. Int. Ed. Engl. 1987, 26, 83-85; c) F. Zurmuehlen, W. Roesch, M. Regitz, Z. Naturforsch. 1985, 40B, 1077-1086.
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31P NMR spectroscopy
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31P NMR spectroscopy.
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52
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85007633559
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The smaller exo/endo differentiation probably originates from the smaller steric demand of the methylene group, relative to the bulkier alkyl moiety
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The smaller exo/endo differentiation probably originates from the smaller steric demand of the methylene group, relative to the bulkier alkyl moiety.
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53
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31P NMR or IR), from which no X-ray crystal analysis could be obtained so far
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31P NMR or IR), from which no X-ray crystal analysis could be obtained so far.
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55
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85007627110
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The apical P-Ph alignment of the X-ray crystal structure is not reproduced by the ONIOM optimization, due to the employment of hydrogen linker atoms at phosphorous
-
The apical P-Ph alignment of the X-ray crystal structure is not reproduced by the ONIOM optimization, due to the employment of hydrogen linker atoms at phosphorous.
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