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GRK 2112: Molecular Biradicals: Structure, Properties and Reactivity

GRK 2112：分子双自由基：结构、性质和反应性

基本信息

批准号：
262511252
负责人：
金额：
--
依托单位：
Julius-Maximilians-Universität Würzburg
依托单位国家：
德国
项目类别：
Research Training Groups
财政年份：
2015
资助国家：
德国
起止时间：
2014-12-31 至 2019-12-31
项目状态：
已结题

来源：
https://gepris.dfg.de/gepris/projekt/262511252?language=en
关键词：
GRK 2112 Molecular Biradicals Structure

项目摘要

Biradicals play an important role in the chemistry of reactive environments like combustion engines, the atmosphere or interstellar clouds. Furthermore electronic states with a biradical character are key intermediates in the formation of light-emitting states in optoelectronic materials. It is therefore of relevance for many areas of chemistry and physics to understand and correctly describe the dynamic processes in biradicals and molecules with biradical electronic states. It is the goal of this graduate research school to investigate biradical systems with an electronic structure that is characterized by two unpaired electrons in degenerate or near-degenerate molecular orbitals. Their chemical and physical properties differ significantly from those of closedshell molecules due to the interactions between the energetically close-lying states that result from the degenerate molecular orbitals. Specifically we want to - study the relationship between molecular structure and properties of biradicals, like the influence of substituents on stability and spin multiplicity.- understand the formation and photophysics of charge-separated biradical states and longlived triplet states and the influence of the environment on these processes.- investigate experimentally and describe theoretically the structure of excited electronic states of biradicals and their chemical reaction mechanisms in the gas phase and solution.To achieve these goals, we combine synthesis, spectroscopy and theory. Among the experimental methods that will be applied are laser spectroscopy in the time- and frequency-domain, also under the influence of an external magnetic field, electron paramagnetic resonance and spectroelectrochemistry. The electronic structure will be studied by quantum chemistry, while the influence of the environment will be modelled by quantum-classical hybrid methods. Insight into the molecular dynamics will be obtained from surface hopping dynamics und model Hamiltonians. We want to advance the understanding of bonding in organic biradicals, but also in inorganic species like diborenes, in order to reduce phenomena in complex open-shell systems to fundamental principles.

双自由基在化学反应环境中扮演着重要的角色，比如内燃机、大气或星际云。此外，具有二元特征的电子态是光电材料中发光态形成的关键中间体。因此，理解和正确描述双基和具有双基电子态的分子的动力学过程对化学和物理的许多领域都具有重要意义。这个研究生研究学院的目标是研究具有电子结构的双基系统，其特征是在简并或近简并分子轨道上有两个不成对的电子。它们的化学和物理性质与闭壳分子有很大的不同，这是由于简并分子轨道产生的能量闭合态之间的相互作用。具体来说，我们希望研究分子结构与双基性质之间的关系，如取代基对稳定性和自旋多重性的影响。-了解电荷分离的双基态和长寿命三重态的形成和光物理以及环境对这些过程的影响。-实验研究和理论描述双基激发态的结构及其在气相和溶液中的化学反应机制。为了达到这些目标，我们将合成、光谱学和理论结合起来。将应用的实验方法包括时域和频域激光光谱学（也受外磁场影响）、电子顺磁共振和光谱电化学。电子结构将通过量子化学研究，而环境的影响将通过量子-经典混合方法建模。分子动力学将从表面跳跃动力学和模型哈密顿量中获得。我们希望推进对有机双基的键合的理解，以及对二苯醚等无机物质的键合的理解，以便将复杂开壳体系中的现象归结为基本原理。

项目成果

期刊论文数量（78）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Charge Transfer in Ternary Solar Cells Employing Two Fullerene Derivatives: Where do Electrons Go?

DOI：
10.1002/ijch.202100064
发表时间：
2021-10
期刊：
Israel Journal of Chemistry
影响因子：
3.2
作者：
A. Sperlich;Michael Auth;V. Dyakonov
通讯作者：
A. Sperlich;Michael Auth;V. Dyakonov

Nitronyl Nitroxide Bifunctionalized Electron-Poor Chromophores: Synthesis of Stable Dye Biradicals by Lewis Acid Promoted Desilylation.

硝基硝基氧双功能化贫电子发色团：通过路易斯酸促进脱甲硅烷基化合成稳定的染料双自由基

DOI：
10.1021/acs.joc.0c02613
发表时间：
2021
期刊：
The Journal of organic chemistry
影响因子：
0
作者：
R. Rausch;A.-M. Krause;I. Krummenacher;H. Braunschweig;F. Würthner
通讯作者：
F. Würthner

Photoinduced Dynamics of Bis-dipyrrinato-palladium(II) and Porphodimethenato-palladium(II) Complexes: Governing Near Infrared Phosphorescence by Structural Restriction.

DOI：
10.1021/acs.inorgchem.8b00974
发表时间：
2018-06
期刊：
Inorganic chemistry
影响因子：
4.6
作者：
S. Riese;M. Holzapfel;A. Schmiedel;Ingo Gert;D. Schmidt;F. Würthner;C. Lambert
通讯作者：
S. Riese;M. Holzapfel;A. Schmiedel;Ingo Gert;D. Schmidt;F. Würthner;C. Lambert

Femtosecond dynamics of the 2-methylallyl radical: A computational and experimental study.

2-甲基烯丙基自由基的飞秒动力学：计算和实验研究

DOI：
10.1063/1.4974150
发表时间：
2017
期刊：
The Journal of chemical physics
影响因子：
0
作者：
A. Röder;K. Issler;L. Poisson;A. Humeniuk;M. Wohlgemuth;M. Comte;F. Lepetit;I. Fischer;R. Mitric;J. Petersen
通讯作者：
J. Petersen

Disentangling the photochemistry of benzocyclobutenedione.

解开苯并环丁烯二酮的光化学

DOI：
10.1039/c8cp01937a
发表时间：
2018
期刊：
Physical chemistry chemical physics : PCCP
影响因子：
0
作者：
X. N. Ma;M. Wenzel;H. C. Schmitt;M. Flock;E. Reusch;R. Mitric;I. Fischer;T. Brixner
通讯作者：
T. Brixner