D3SC: Integrated Studies on Designing Organometallic Complexes with Nonlinear Absorption and Near-Infrared Emission

北达科他州立大学的Bakhtiyor Rasulev、Dmitri S Kilin、Svetlana V Kilina和孙文芳教授在化学结构、动力学和机理B项目的资助下，正在开发具有非线性光学吸收（NLO）和近红外（NIR）发射特性的新型有机金属配合物。该方法涉及计算和数据驱动方法的结合应用。新方法可以为各种应用的光学材料提供高效和经济的发展。这些应用包括光通信、数据存储、动态全息、光开关、光限制、光动力治疗和/或光催化。该项目处于有机、无机、材料化学、理论量子化学、化学信息学和数据挖掘方法的交叉点，因此非常适合各级科学家的教育。这个群体也处于有利地位，可以为科学领域代表性不足的学生提供最高水平的教育和培训。涉及部落大学生和K-12学生的外展活动也将是资助项目的一部分。过渡金属配合物显示出丰富的光物理性质，其中取代配体既可以用于激发态的调整，也可以用作电子和能量转移的管道。在这个项目中，结合实验、计算、化学信息学和数据挖掘方法来揭示NLO特性和近红外发射特性的影响因素。通过内部数据，以及使用计算机科学方法从各种公共来源收集的大量数据，将研究具有特定光学性质的有机金属配合物的广泛库。将生成一个包含数千种有希望的有机金属配合物的虚拟库，并对最有希望的有机金属配合物进行合成和测试，以确认数据驱动的发现。希望新的配合物具有以下理想的性质：(1)在可见光至近红外区弱而宽的吸收，(2)强的激发态吸收以保证激发态吸收截面相对于基态吸收截面的大比，(3)长寿命的三重态激发态，(4)相对较高的三重态量子产率。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

In this project, funded by the Chemical Structure, Dynamic & Mechanism B Program of the Chemistry Division, Professors Bakhtiyor Rasulev, Dmitri S Kilin, Svetlana V Kilina, and Wenfang Sun at North Dakota State University are developing new organometallic complexes with nonlinear optical absorption (NLO) and near IR (NIR) emission properties. The approach involves the application of combined computational and data-driven methods. The new methodology could offer an efficient and cost-effective development of optical materials for various applications. These applications include optical communication, data storage, dynamic holography, optical switching, optical limiting, photodynamic therapy, and/or photocatalysis. The project lies at the interface of organic, inorganic, materials chemistry, theoretical quantum chemistry, cheminformatics and data mining approaches, and is therefore well suited to the education of scientists at all levels. This group is also well positioned to provide the highest level of education and training for students underrepresented in science. Outreach activities involving tribal college students and K-12 students will also be part of the funded project. Transition metal complexes display a rich array of photophysical properties where substituted ligands can be used both for the tuning of excited states and as conduits for electron- and energy-transfer. In this project, the combination of experimental, computational, cheminformatics and data mining methods are being used to reveal the factors responsible for NLO properties and near IR emission properties. A broad library of organometallic complexes that possess specific optical properties, by in-house data, as well as a large set of data collected from various public sources using computer science methods, will be studied. A virtual library of thousands of promising organometallic complexes will be generated and the most promising ones will be synthesized and tested, to confirm the data-driven findings. It is hoped that new complexes will be achieved with the following desirable properties: (1) weak and broad absorption at visible to NIR region, (2) intense excited state absorption to guaranty a large ratio of the excited-state absorption cross section relative to that of the ground-state absorption, (3) long-lived triplet excited states, and (4) relatively high triplet quantum yield.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.