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- W3156295686 abstract "Phosphoryl Basicity vs Alkyl Chain length : The effect of alkyl chain length on the basicity of phosphoryl oxygen in tri-alkyl phosphate ligands is investigated applying quantum chemical methodologies. The theoretical data suggests no convincing evidence for the correlation between the basicity of phosphoryl oxygen atom and alkyl chain length. Hyperconjugation interactions, which partially reduce the π electron density of phosphoryl group, are estimated to be the same for all ligands. • No evidence for increase of basicity with alkyl chain length in phosphate ligands. • A σ donation and significant O → P back-donation is estimated for phosphoryl group. • π (P = O) → σ*(PR) hyperconjugation interaction is identical in all the ligands. • AIM analysis revealed a symmetrical electron density distribution around P O bond. • Dispersion energy contribution is important in understanding metal-ligand binding. The effect of alkyl chain length on the basicity of phosphoryl oxygen in phosphate ligands is investigated in the present study. In all ligands except PH 3 O, a negative hyperconjugation interaction has been observed resulting from the interaction between the filled π (P O) and σ*(PR) orbitals. This hyperconjugation interaction reduces the phosphoryl group’s electron density and is found identical in all ligands. The NBO, AIM and ELF electronic structure analysis revealed no evidence for the correlation between the basicity of phosphoryl oxygen atom and alkyl chain length in phosphate ligands." @default.
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- W3156295686 date "2021-07-01" @default.
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- W3156295686 title "Does the basicity of phosphoryl oxygen change with alkyl chain length in phosphate ligands?" @default.
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- W3156295686 doi "https://doi.org/10.1016/j.cplett.2021.138641" @default.
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