Effects on the Conformations and Host-guest Interaction of Calix[4]pyrroles Substituted by Halide on β Positions(Ⅰ)——Molecular Mechanics/Molecular Dynamics Study

Abstract

Abstract: The calix[4]pyrroles are new heterocalixarene analogues that show interesting anion and neutral substrate binding properties. In this paper, a series of molecular mechanics and molecular dynamics simulations were performed to obtain stable conformations of four free calix[4]pyrroles and their corresponding host-guest complexes with halide anions; A dipole model was provided to explain how the substitutions by halide on β positions affected the conformations and host-guest interaction of calix[4]pyrroles. These effects was due to the difference of dipole moments in pyrroles rings. Binding energies of the calix[4]pyrrole-halide anion complexes were calculated. Replacing the β-pyrrolic hydrogens by halide atoms served, respectively, to greatly increase the anion binding affinities.

Key words: Molecular mechanics, Molecular dynamics, Calix[4]pyrrole, Conformation, Host-guest interaction

CLC Number:

O641

TrendMD:

CHEN Pei-Quan, SUN Hong-Wei, CHEN Lan, SHEN Rong-Xin, YUAN Man-Xue, LAI Cheng-Ming, . Effects on the Conformations and Host-guest Interaction of Calix[4]pyrroles Substituted by Halide on β Positions(Ⅰ)——Molecular Mechanics/Molecular Dynamics Study[J]. Chem. J. Chinese Universities, 2004, 25(10): 1912.

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Effects on the Conformations and Host-guest Interaction of Calix[4]pyrroles Substituted by Halide on β Positions(Ⅰ)——Molecular Mechanics/Molecular Dynamics Study

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