Chiral recognition in self-complexes of tetrahydroimidazo4,5-dimidazole derivatives: From dimers to heptamers

Alkorta  I; Picazo  O; Elguero  J

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Chiral recognition in self-complexes of tetrahydroimidazo4,5-dimidazole derivatives: From dimers to heptamers

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The chiral discrimination in the self-association of chiral 1,3a,4,6a-tetrahydroimidazo4,5-dimidazoles has been studied using density functional theory methods. Clusters from dimers to heptamers have been considered. The heterochiral dimers (RR:SS or SS:RR) are more stable than the homochiral ones (RR:RR or SS:SS) with energy differences up to 17.5 kJ/mol. Besides, in larger clusters the presence of two adjacent homochiral molecules impose an energetic penalty when compared to alternated chiral systems (RR:SS:RR:SS...). The differences in interaction energy within the dimers of the different derivatives have been analyzed based on the atomic energy partition carried out within the atoms in molecules framework. The mechanism of proton transfer in the homo- and heterochiral dimers shows large transition-state barriers except in those cases in which a third additional molecule is involved in the transfer. The optical rotatory power of several clusters of the parent compound have been calculated and rationalized based on the number of homochiral interactions and the number of monomers of each enantiomer within the complexes.

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2006年第6期|2259-2268|共10页
作者
Alkorta I; Picazo O; Elguero J;
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作者单位

Inst Quim Med, Madrid 28006, Spain;

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正文语种英语
中图分类物理化学（理论化学）、化学物理学;
关键词
HYDROGEN-BONDING COMPLEXES; DENSITY-FUNCTIONAL THEORY; JET-COOLED COMPLEXES; OPTICAL-ROTATION; BONDED COMPLEXES; SUPERSONIC BEAMS; ELECTRON-DENSITY; GAS-PHASE; DISCRIMINATION; MOLECULES;

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机译：ChemInform Abstract: Novel Chiral Imidazole Cyclophane Receptors: Synthesis and Enantioselective Recognition for Amino Acid Derivatives.
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Chiral recognition in self-complexes of tetrahydroimidazo4,5-dimidazole derivatives: From dimers to heptamers

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