Complex molecular systems studied by modern ab initio multireference methods

现代从头算多参考方法研究复杂分子系统

• 批准号: 394718827
• 负责人: Professor Dr. Michael Roemelt
• 金额: --
• 依托单位: Arbeitsgruppe Theoretische Chemie
• 依托单位国家: 德国
• 项目类别: Independent Junior Research Groups
• 资助国家: 德国
• 项目状态: 未结题
• 来源: https://gepris.dfg.de/gepris/projekt/394718827?language=en
• 关键词: Complex; molecular; systems; studied; modern

Electronically complex molecular systems, such as polynuclear transition metal clusters and multiphotochromic switches, play a key role in many areas of chemistry. Yet understanding and predicting their properties as well as their reactivity is a great challenge and one of the current frontiers of theoretical chemistry. In recent years the development of alternative multireference methods like the density matrix renormalization group (DMRG) has opened up the possibility to adequately describe large and electronically complex systems that are difficult if not impossible to access using conventional methods. However, despite their great potential the number of chemically relevant studies using these methods is still rather limited which is in part due to methodological issues. In this Emmy Noether project the development of novel features for the DMRG will enable the in-depth investigation of two classes of challenging chemical systems: a) polynuclear iron based cross coupling catalysts and b) a novel class of photoswitches, the donor-acceptor Stenhouse adducts. Apart from these cutting edge applications, the work will lay grounds for future investigations of other electronically complex molecular systems.

电子复杂的分子体系，如多核过渡金属簇合物和多光致变色开关，在许多化学领域中起着关键作用。然而，理解和预测它们的性质以及它们的反应性是一个巨大的挑战，也是当前理论化学的前沿之一。近年来，密度矩阵重整化群（DMRG）等替代多参考方法的发展为充分描述大型和电子复杂系统提供了可能性，这些系统即使不是不可能，也很难使用传统方法进行访问。然而，尽管它们具有巨大的潜力，但使用这些方法进行的化学相关研究的数量仍然相当有限，部分原因是方法问题。在这个艾美奖诺特项目中，DMRG新功能的开发将使人们能够深入研究两类具有挑战性的化学系统：a）多核铁基交叉偶联催化剂和B）一类新型光开关，供体-受体Stenhouse加合物。除了这些前沿应用外，这项工作还将为未来研究其他电子复杂分子系统奠定基础。