Molecular Dynamics Simulation of Calix[4]pyrrole in Different Solutions

Abstract

Abstract: The interaction between calix[4]pyrrole and different solvents, conformational interconversion of calix[4]pyrrole in different solutions and hydrogen bond interaction between calix[4]pyrrole and solvent molecules were investigated by a series of MD simulation. The interaction between calix[4]pyrrole and solvents is affected by the dipole moment of solvent molecules and the hydrogen bond interaction between calix[4]pyrrole and solvents. The formation of hydrogen bond between calix[4]pyrrole and solvents is the main factor for conformational intercoversion, and the dipole moment of solvent molecule is not important in the conformational intercoversion.

Key words: Calix[4]pyrrole, Solvent, Interaction, Conformation, Hydrogen bond

CLC Number:

O641

TrendMD:

CHEN Pei-Quan, SUN Hong-Wei, CHEN Lan, SHEN Rong-Xin, YUAN Man-Xue, LAI Cheng-Ming. Molecular Dynamics Simulation of Calix[4]pyrrole in Different Solutions[J]. Chem. J. Chinese Universities, 2005, 26(2): 312.

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Molecular Dynamics Simulation of Calix[4]pyrrole in Different Solutions

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