Molecular Rearrangement of an Aza-Scorpiand Macrocycle Induced by pH: A Computational Study

作者：Vicente De Julian Ortiz Jesus; Verdejo Begona; Polo Victor; Besalu Emili; Garcia Espana Enrique

来源：International Journal of Molecular Sciences, 2016, 17(7): 1131.

DOI：10.3390/ijms17071131

• pH controlled
• supramolecular chemistry
• synthetic receptors
• aza-scorpiands
• semi-empirical
• Density Functional Theory
• Monte Carlo Multiple Minimum

Rearrangements and their control are a hot topic in supramolecular chemistry due to the possibilities that these phenomena open in the design of synthetic receptors and molecular machines. Macrocycle aza-scorpiands constitute an interesting system that can reorganize their spatial structure depending on pH variations or the presence of metal cations. In this study, the relative stabilities of these conformations were predicted computationally by semi-empirical and density functional theory approximations, and the reorganization from closed to open conformations was simulated by using the Monte Carlo multiple minimum method.

• 出版日期2016-7