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• W2171167049 endingPage "2093" @default.
• W2171167049 startingPage "2081" @default.
• W2171167049 abstract "Pseudorotation reactions of biologically relevant oxyphosphoranes were studied by using density functional and continuum solvation methods. A series of 16 pseudorotation reactions involving acyclic and cyclic oxyphosphoranes in neutral and monoanionic (singly deprotonated) forms were studied, in addition to pseudorotation of PF5. The effect of solvent was treated by using three different solvation models for comparison. The barriers to pseudorotation ranged from 1.5 to 8.1 kcal mol(-1) and were influenced systematically by charge state, apicophilicity of ligands, intramolecular hydrogen bonding, cyclic structure and solvation. Barriers to pseudorotation for monoanionic phosphoranes occur with the anionic oxo ligand as the pivotal atom, and are generally lower than for neutral phosphoranes. The OCH3 groups were observed to be more apicophilic than OH groups, and hence pseudorotations that involve axial OCH3/equatorial OH exchange had higher reaction and activation free energy values. Solvent generally lowered barriers relative to the gas-phase reactions. These results, together with isotope 18O exchange experiments, support the assertion that dianionic phosphoranes are not sufficiently long-lived to undergo pseudorotation. Comparison of the density functional results with those from several semiempirical quantum models highlight a challenge for new-generation hybrid quantum mechanical/molecular mechanical potentials for non-enzymatic and enzymatic phosphoryl transfer reactions: the reliable modeling of pseudorotation processes." @default.
• W2171167049 created "2016-06-24" @default.
• W2171167049 creator A5014308020 @default.
• W2171167049 creator A5031955331 @default.
• W2171167049 creator A5058546077 @default.
• W2171167049 creator A5076436548 @default.
• W2171167049 date "2005-03-09" @default.
• W2171167049 modified "2023-10-18" @default.
• W2171167049 title "Pseudorotation Barriers of Biological Oxyphosphoranes: A Challenge for Simulations of Ribozyme Catalysis" @default.
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• W2171167049 cites W1963737263 @default.
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• W2171167049 cites W1968842042 @default.
• W2171167049 cites W1973934867 @default.
• W2171167049 cites W1978840198 @default.
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• W2171167049 cites W1985023196 @default.
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• W2171167049 doi "https://doi.org/10.1002/chem.200400790" @default.
• W2171167049 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/15714539" @default.
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