Theoretical study on the through-space interactions in cycloiphances

Abstract

Model systems for the description of the through-space interactions in cyclophanes are introduced in the present study. Furthermore the electronic struture of the model systems are studied by means of the DV-X~α method. The one-electron energy levels of the model systems are used to calculate the magnitude of the through-space interactions in cyclophanes. The results show the through-space interactions decrese with the incresing of the distance of the interdeck.

Key words: ELECTRONIC STRUCTURE, MOLECULAR ORBITAL THEORY, AROMATIC COMPOUNDS, SELF-CONSISTENT FIELD, SPACE CHEMISTRY, CYCLIC COMPOUNDS, DISCRETE VARIABLE MATHOD

CLC Number:

O641

Cite this article

LIU HANXING. Theoretical study on the through-space interactions in cycloiphances[J]. Acta Chimica Sinica, 1995, 53(6): 543-549.

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环芳有机分子中分子轨道的通过空间相互作用