• 中文核心期刊要目总览
  • 中国科技核心期刊
  • 中国科学引文数据库(CSCD)
  • 中国科技论文与引文数据库(CSTPCD)
  • 中国学术期刊文摘数据库(CSAD)
  • 中国学术期刊(网络版)(CNKI)
  • 中文科技期刊数据库
  • 万方数据知识服务平台
  • 中国超星期刊域出版平台
  • 国家科技学术期刊开放平台
  • 荷兰文摘与引文数据库(SCOPUS)
  • 日本科学技术振兴机构数据库(JST)

普适的基于能量的分块方法计算电子圆二色谱

Electronic Circular Dichroism Spectra Calculation Based on ‎Generalized Energy-Based Fragmentation Approach

  • 摘要: 电子圆二色谱是分析分子手性的重要工具. 传统的线性响应含时密度泛函理论方法能很好地预测中小型分子的电子圆二色谱,但随着体系规模的增大,其计算成本会显著提高,这使得准确高效预测复杂体系的电子圆二色性质成为了一个重大挑战. 在普适的基于能量的分块方法计算局域激发态的理论框架下,本文提出了一种凝聚相体系激发态转子强度的组合算法. 该算法通过计算子体系的跃迁电偶极矩和跃迁磁偶极矩来估算总体系的转子强度. 使用普适的基于能量的分块方法计算了手性药物分子衍生物、绿色荧光蛋白和环糊精衍生物等体系的电子圆二色性质,并将计算结果与传统方法或实验数据进行了比较. 结果显示,该方法可以高效准确地预测上述体系的电子圆二色谱. 因此,普适的基于能量的分块方法在复杂体系的手性分析和手性材料设计中展现出的巨大潜力,使之有望成为一种强大的手性化学理论工具.

     

    Abstract: Electronic circular dichroism (ECD) spectrum is an important tool for assessing molecular chirality. Traditional methods, like linear response time-dependent density functional theory (LR-TDDFT), predict ECD spectra well for small or medium-sized molecules, but struggle with large systems due to high computational costs, making it a significant challenge to accurately and efficiently predict the ECD properties of complex systems. Within the framework of the generalized energy-based fragmentation (GEBF) method for localized excited states (ESs) calculation, we propose a combination algorithm for calculating rotatory strengths of ESs in condensed phase systems. This algorithm estimates the rotatory strength of the total system by calculating and combining the transition electric and magnetic dipole moments of subsystems. We have used the GEBF method to calculate the ECD properties of chiral drug molecule derivatives, green fluorescent protein, and cyclodextrin derivatives, and compared their results with traditional methods or experimental data. The results show that this method can efficiently and accurately predict the ECD spectra of these systems. Thus, the GEBF method for ECD spectra demonstrates great potential in the chiral analysis of complex systems and chiral material design, promising to become a powerful theoretical tool in chiral chemistry.

     

/

返回文章
返回