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Molecular rearrangement of an Aza-Scorpiand macrocycle induced by pH: A computational study

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

Financial support by the Spanish Ministerio de Economía y Competitividad (Projects CONSOLIDER INGENIO CSD-2010-00065 and CTQ2013-48917-C3-1-P), Generalitat Valenciana (Project PROMETEOII2015-002) is gratefully acknowledged. Emili Besalú acknowledges the Generalitat de Catalunya (Departament d’Innovació, Universitats i Empresa) for the financial support given to the QTMEM (Química Teòrica i Modelatge i Enginyeria Molecular) research group of the University of Girona (code 2014-SGR-1202)

MDPI (Multidisciplinary Digital Publishing Institute)

Author: Julián Ortiz, Jesús Vicente de
Verdejo, Begoña
Polo, Víctor
Besalú i Llorà, Emili
García-España, Enrique
Abstract: 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
Financial support by the Spanish Ministerio de Economía y Competitividad (Projects CONSOLIDER INGENIO CSD-2010-00065 and CTQ2013-48917-C3-1-P), Generalitat Valenciana (Project PROMETEOII2015-002) is gratefully acknowledged. Emili Besalú acknowledges the Generalitat de Catalunya (Departament d’Innovació, Universitats i Empresa) for the financial support given to the QTMEM (Química Teòrica i Modelatge i Enginyeria Molecular) research group of the University of Girona (code 2014-SGR-1202)
Document access: http://hdl.handle.net/2072/267792
Language: eng
Publisher: MDPI (Multidisciplinary Digital Publishing Institute)
Rights: Attribution 4.0 Spain
Rights URI: http://creativecommons.org/licenses/by/4.0/es/
Subject: Química supramolecular
Supramolecular chemistry
Funcional de densitat, Teoria del
Density functionals
Montecarlo, Mètode de
Monte Carlo method
Title: Molecular rearrangement of an Aza-Scorpiand macrocycle induced by pH: A computational study
Type: info:eu-repo/semantics/article
Repository: Recercat

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