Scholarlink

Abstract <p>Use of standard computational modeling techniques on metal-organic frameworks (MOFs) that contain open-<i>d</i>-shell ions is known to be problematic, due to both practical (heavy computational cost) and fundamental (correlated, many-configurational character of open-<i>d</i>-shell states) limitations. To try and overcome these problems, we have embraced a new concept of semi-empiricism which bases the material’s wavefunction representation on the observable components—generalized chromophores—present in the system. Adequate choice of constituent chromophores and description of the interactions between them lead us to develop, in the form of JAKONTOS and <InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11504_2025_6088_Article_IEq1.gif" Format="GIF" Height="14" Rendition="HTML" Resolution="72" Type="Linedraw" Width="49" /> </InlineMediaObject> <EquationSource Format="TEX">\(\Sigma {\text{H}}\Theta \Omega \)</EquationSource> <!--PhysChA2470357Raenko-m1--> </InlineEquation> programs, of efficient methods for computational modeling capable of reproducing the fine dependence of the transition metal ions’ <i>d</i>-shell spin-states on the spatial structure of the MOF to which they belong. Presented are both a sketch of the underlying theory facilitating this computation and its more formal description. The developed methods allow for a computer-aided screening of MOFs for sensor functionality, as confirmed by the provided computational results.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Modeling MOFs with Open d-Shells Using Methods Based upon New Semiempirism Concept

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2025年3月1日

查看全文
  • D. D. Raenko,
  • I. V. Popov,
  • A. L. Tchougréeff

摘要

Abstract

Use of standard computational modeling techniques on metal-organic frameworks (MOFs) that contain open-d-shell ions is known to be problematic, due to both practical (heavy computational cost) and fundamental (correlated, many-configurational character of open-d-shell states) limitations. To try and overcome these problems, we have embraced a new concept of semi-empiricism which bases the material’s wavefunction representation on the observable components—generalized chromophores—present in the system. Adequate choice of constituent chromophores and description of the interactions between them lead us to develop, in the form of JAKONTOS and \(\Sigma {\text{H}}\Theta \Omega \) programs, of efficient methods for computational modeling capable of reproducing the fine dependence of the transition metal ions’ d-shell spin-states on the spatial structure of the MOF to which they belong. Presented are both a sketch of the underlying theory facilitating this computation and its more formal description. The developed methods allow for a computer-aided screening of MOFs for sensor functionality, as confirmed by the provided computational results.