About: Why is monoalkylation versus bis-alkylation of the Ni(II) complex of the Schiff base of (S)-N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide and glycine so selective? MP2 modelling and topological QTAIM analysis of chiral metallocomplex synthons     Goto   Sponge   NotDistinct   Permalink

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  • Chiral Ni(II) complexes are used for the preparation of carbon-11 or fluorine-18 enantiomerically pure alpha-amino acids for positron emission tomography (PET). They enable the selective monoalkylation of a glycine synthon with high stereoselectivity and the preparation of enantiomerically pure alpha-amino acids with quarternary alpha-carbon. Molecular modelling of non-, mono- and di-substituted complexes using quantum theory of atoms-in-molecule (QTAIM) topological analysis of electron density allowed us to formulate a new theory explaining the reasons for highly selective monomethylation of the complexes. In the non-substituted complex (GK), the alpha-carbon atom exhibits a higher atomic volume and a more positive charge in comparison with mono- and di-substituted complexes. This unusual behaviour is accompanied by increasing the bond critical point (BCP) ellipticity of the iminic bond in GK explained by the higher mechanical strain. Both phenomena indicate the increased reactivity and probably orig
  • Chiral Ni(II) complexes are used for the preparation of carbon-11 or fluorine-18 enantiomerically pure alpha-amino acids for positron emission tomography (PET). They enable the selective monoalkylation of a glycine synthon with high stereoselectivity and the preparation of enantiomerically pure alpha-amino acids with quarternary alpha-carbon. Molecular modelling of non-, mono- and di-substituted complexes using quantum theory of atoms-in-molecule (QTAIM) topological analysis of electron density allowed us to formulate a new theory explaining the reasons for highly selective monomethylation of the complexes. In the non-substituted complex (GK), the alpha-carbon atom exhibits a higher atomic volume and a more positive charge in comparison with mono- and di-substituted complexes. This unusual behaviour is accompanied by increasing the bond critical point (BCP) ellipticity of the iminic bond in GK explained by the higher mechanical strain. Both phenomena indicate the increased reactivity and probably orig (en)
Title
  • Why is monoalkylation versus bis-alkylation of the Ni(II) complex of the Schiff base of (S)-N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide and glycine so selective? MP2 modelling and topological QTAIM analysis of chiral metallocomplex synthons
  • Why is monoalkylation versus bis-alkylation of the Ni(II) complex of the Schiff base of (S)-N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide and glycine so selective? MP2 modelling and topological QTAIM analysis of chiral metallocomplex synthons (en)
skos:prefLabel
  • Why is monoalkylation versus bis-alkylation of the Ni(II) complex of the Schiff base of (S)-N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide and glycine so selective? MP2 modelling and topological QTAIM analysis of chiral metallocomplex synthons
  • Why is monoalkylation versus bis-alkylation of the Ni(II) complex of the Schiff base of (S)-N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide and glycine so selective? MP2 modelling and topological QTAIM analysis of chiral metallocomplex synthons (en)
skos:notation
  • RIV/60076658:12640/10:00012180!RIV11-MSM-12640___
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(ME09062)
http://linked.open...iv/cisloPeriodika
  • 3
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 298805
http://linked.open...ai/riv/idVysledku
  • RIV/60076658:12640/10:00012180
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • Selective alkylation; Amino acids; Positron emission tomography; Topological analysis of electron density; Quantum theory of atoms-in-molecule (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • NL - Nizozemsko
http://linked.open...ontrolniKodProRIV
  • [419E9409AC26]
http://linked.open...i/riv/nazevZdroje
  • Journal of Radioanalytical and Nuclear Chemistry
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 286
http://linked.open...iv/tvurceVysledku
  • Popkov, Alexandr
  • Breza, Martin
http://linked.open...ain/vavai/riv/wos
  • 000285099700037
issn
  • 0236-5731
number of pages
http://localhost/t...ganizacniJednotka
  • 12640
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