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Density Functional Theory Calculations of the Barrier to Atropisomerism of a Dibenzo[d, f][1, 3, 2]dioxaphosphepin Moiety: a Tool for Rational Ligand Design
Author(s) -
Franke Robert,
Borgmann Cornelia,
Hess Dieter,
Wiese KlausDiether
Publication year - 2003
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.200300296
Subject(s) - moiety , atropisomer , rational design , density functional theory , ligand (biochemistry) , chemistry , yield (engineering) , stereochemistry , computational chemistry , materials science , nanotechnology , physics , thermodynamics , receptor , biochemistry
Density functional theory calculations yield reasonable values for the barrier to atropisomerism in a dibenzo[d, f][1, 3, 2]dioxaphosphepin moiety of diphosphite ligands and thus provide an energetic criterion for falsification of hypothetical stable stereoisomers in rational ligand design.