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Modeling the Supramolecular Properties of Aliphatic‐Aromatic Hydrocarbons with Convex–Concave Topology
Author(s) -
Kamieth Markus,
Klärner FrankGerrit,
Diederich François
Publication year - 1998
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/(sici)1521-3773(19981217)37:23<3303::aid-anie3303>3.0.co;2-t
Subject(s) - topology (electrical circuits) , supramolecular chemistry , molecular tweezers , molecule , regular polygon , chemistry , tweezers , chemical physics , computational chemistry , organic chemistry , mathematics , geometry , combinatorics
The molecular tweezers 1 a and 1 b have an electrostatic potential on the concave sides of the molecule which is surprisingly negative for hydrocarbons. According to semiempirical calculations this is a general phenomenon in nonconjugated π‐electron systems with concave–convex topology, and it explains the receptor properties of 1 a and 1 b .