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Molecular modelling of organophosphorus podands and their complexes with alkali metal cations
Author(s) -
Varnek A. A.,
Morosi G.,
Gamba A.
Publication year - 1992
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.610050302
Subject(s) - chemistry , steric effects , alkali metal , molecule , metal , ligand (biochemistry) , interaction energy , complex formation , computational chemistry , crystallography , polymer chemistry , stereochemistry , inorganic chemistry , organic chemistry , biochemistry , receptor
A molecular mechanics study on some organophosphorus podands, with both rigid and flexible terminal groups, and on their complexes with Li + and Na + was carried out. Na + causes smaller deformations of the ligands than Li + , but its complexes are less stable, as the interaction energy with the podands is weaker. The ligands with rigid terminal groups are, in general, more pre‐organized for complex formation. The cation‐ligand interaction energies, including also the changes in steric energies, are always higher in complexes of flexible molecules than in those containing rigid ligands. The lower entropy losses which accompany the formation of complexes of rigid molecules with alkali metal cations probably account for the observed higher stabilities of the complexes.