Improved Skill of Rotaxanes to Recognize Cations: A Theoretical Perspective.

IF 3.7 Q2 CHEMISTRY, PHYSICAL
ACS Physical Chemistry Au Pub Date : 2025-01-06 eCollection Date: 2025-03-26 DOI:10.1021/acsphyschemau.4c00090
Renato Pereira Orenha, Alvaro Muñoz-Castro, Maurício Jeomar Piotrowski, Giovanni F Caramori, Renato Gonçalves Rocha, Renato Luis Tame Parreira
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引用次数: 0

Abstract

Cations have significant applications in fields such as medicinal inorganic chemistry and catalysis. Rotaxanes are composed of a macrocyclic structure that is mechanically interlocked with a linear molecule. These mechanically interlocked molecules (MIMs) provide a potential chemical environment that allows for the interaction with cations. In this study, the bonding situations between rotaxanes or their acyclic/cyclic molecular derivatives and: (i) transition metal (Zn2+ and Cd2+); or (ii) alkali metal (Li+, Na+, and K+), cations have been studied. It is notable that among the MIMs structures, the rotaxanes demonstrate enhanced interactions with cations in comparison to the cyclic and, notably, the acyclic derivative molecules. The modification of rotaxane structures through structural changes and chemical reduction represents an intriguing approach to enhance cationic recognition, which is supported by the formation of more favorable electrostatic and/or orbital interaction energies in comparison with Pauli repulsive energies. The findings of this investigation can be employed in the synthesis of compounds with enhanced cation recognition capabilities.

提高轮烷类化合物识别阳离子的能力:一个理论视角。
阳离子在医药、无机化学和催化等领域有着重要的应用。轮烷是由一个与线性分子机械连锁的大环结构组成的。这些机械互锁分子(mim)提供了一个潜在的化学环境,允许与阳离子相互作用。在本研究中,轮烷或其无环/环分子衍生物与:(1)过渡金属(Zn2+和Cd2+)的成键情况;(2)碱金属(Li+, Na+, K+)阳离子的研究。值得注意的是,在MIMs结构中,轮烷与阳离子的相互作用比环衍生物和非环衍生物更强。通过结构变化和化学还原对轮烷结构进行修饰是一种增强阳离子识别的有趣方法,与泡利排斥能相比,形成更有利的静电和/或轨道相互作用能支持了这一方法。本研究结果可用于合成具有增强阳离子识别能力的化合物。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
CiteScore
3.70
自引率
0.00%
发文量
0
期刊介绍: ACS Physical Chemistry Au is an open access journal which publishes original fundamental and applied research on all aspects of physical chemistry. The journal publishes new and original experimental computational and theoretical research of interest to physical chemists biophysical chemists chemical physicists physicists material scientists and engineers. An essential criterion for acceptance is that the manuscript provides new physical insight or develops new tools and methods of general interest. Some major topical areas include:Molecules Clusters and Aerosols; Biophysics Biomaterials Liquids and Soft Matter; Energy Materials and Catalysis
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