基于从头算分子动力学的cu基一维配位聚合物晶体熔化的微观结构分析

IF 4.7 2区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry Pub Date : 2025-03-11 DOI:10.1021/acs.inorgchem.5c0025510.1021/acs.inorgchem.5c00255

Yuki Ohara, Taichi Nishiguchi, Satoshi Horike* and Daniel M. Packwood*,

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引用次数: 0

摘要

采用从头算分子动力学模拟方法，详细表征了一维配位聚合物Cu(TFSI)2（bpp)2 （TFSI：双（三氟甲基磺酰基）亚胺）、bpp: 1,3-双（4-吡啶基）丙烷）在熔融过程中的结构变化和动力学。通过监测加热过程中发生的键解离和构象转换事件，我们阐明了触发熔化的关键结构变化。我们的模拟为Cu(TFSI)2(bpp)2和相关配位聚合物的宏观熔融现象带来的微观结构变化提供了全面的见解。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Microstructural Analysis of Crystal Melting of a Cu-Based 1D Coordination Polymer by Ab Initio Molecular Dynamics

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Microstructural Analysis of Crystal Melting of a Cu-Based 1D Coordination Polymer by Ab Initio Molecular Dynamics

We characterized the structural changes and dynamics during the melting of a one-dimensional coordination polymer Cu(TFSI)₂(bpp)₂ (TFSI: (bis(trifluoromethylsulfonyl)imide), bpp: 1,3-bis(4-pyridyl)propane) in detail using ab initio molecular dynamics simulations. By monitoring bond dissociation and conformation switching events that occur during heating, we elucidated the key structural changes that trigger melting. Our simulations provide comprehensive insights into the microscopic structural changes that accompany the macroscale melting phenomenon in Cu(TFSI)₂(bpp)₂ and related coordination polymers.

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来源期刊

Inorganic Chemistry 化学-无机化学与核化学

CiteScore

7.60

自引率

13.00%

发文量

1960

审稿时长

1.9 months

期刊介绍： Inorganic Chemistry publishes fundamental studies in all phases of inorganic chemistry. Coverage includes experimental and theoretical reports on quantitative studies of structure and thermodynamics, kinetics, mechanisms of inorganic reactions, bioinorganic chemistry, and relevant aspects of organometallic chemistry, solid-state phenomena, and chemical bonding theory. Emphasis is placed on the synthesis, structure, thermodynamics, reactivity, spectroscopy, and bonding properties of significant new and known compounds.