Neutral molecular shuttle in acetonitrile dilute solution investigated by molecular dynamics and density functional theory

Article ID	Journal	Published Year	Pages	File Type
5394818	Computational and Theoretical Chemistry	2012	9 Pages	PDF

Abstract

âº We model a synthetic rotaxane in acetonitrile dilute solution at 298Â K. âº The conformational shaping is modulated by non-covalent forces and entropic trends. âº Our results meet the available experimental data published in Science.

Keywords

Solvent effects Molecular devices Molecular dynamics Density functional theory

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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Neutral molecular shuttle in acetonitrile dilute solution investigated by molecular dynamics and density functional theory

Authors

Costantino Zazza, Giordano Mancini, Giuseppe Brancato, Nico Sanna, Vincenzo Barone,