计算机引导的pH响应有机光催化剂的发现和pH和光双门聚合的应用
Chenyu Wu, Hengqi Chen, Nathaniel Corrigan
1Key Laboratory of Biobased Polymer Materials, Shandong Provincial Education Department, School of Polymer Science and Engineering , Qingdao University of Science and Technology , Qingdao 266042 , China.
Journal of the American Chemical Society
|April 25, 2019
概括
研究人员开发了一种可切换pH的有机光催化剂 (OPC),它随着pH的变化而改变颜色和活性. 这种计算机设计的OPC可通过pH和光对聚合反应进行可逆控制.
科学领域:
- 有机化学
- 光催化
- 聚合物化学
背景情况:
- 开发可切换的有机光催化剂对于控制的化学反应至关重要.
- 现有的光催化剂往往缺乏用于精确反应管理的调节性质.
- 计算机指导的设计为发现新功能分子提供了强大的方法.
研究的目的:
- 使用计算机引导的策略设计和合成一种新的pH可切换有机光催化剂 (OPC).
- 研究设计的OPC的pH依赖的光学和光活性特性.
- 在pH和光控制的可逆聚合系统中应用OPC.
主要方法:
- 对于静电,电化学和光物理预测的综合密度功能理论 (DFT) 研究.
- 设计的有机光催化剂的合成和特征.
- 在水性光诱导电子/能量转移-可逆添加-碎片链转移 (PET-RAFT) 聚合中应用OPC.
- 研究pH和光依赖的聚合控制,包括CO2和N2气体的影响.
主要成果:
- 一种有效的pH可切换OPC成功设计和合成,显示可逆变色和光活性.
- 在pH5下,OPC显示了前所未有的无色和pH7下强烈的可见光吸收.
- 通过OPC进行可逆PET-RAFT聚合,可通过pH和光控制.
- 通过降低pH值或去除光线可以逆向抑制聚合,并通过CO2/N2气体暴露来调节.
结论:
- 一个完全由计算机指导的策略使得能够发现一个高效的可切换pH的OPC.
- 这项研究提供了一个具有完全和可逆抑制的双门 (pH和光) 聚合系统的第一个例子.
- 开发的OPC和聚合系统为先进的材料合成和化学过程控制提供了一个有前途的平台.
相关概念视频
02:00Photoreceptors and Plant Responses to Light
28.4K
Light plays a significant role in regulating the growth and development of plants. In addition to providing energy for photosynthesis, light provides other important cues to regulate a range of developmental and physiological responses in plants.
28.4K
01:30Ligand-Gated Ion Channel Receptor: Gating Mechanism
3.9K
Ligand-gated ion channels are transmembrane proteins that play a vital role in intercellular communication and functions of the nervous system. They allow the influx of ions across the membrane once the neurotransmitter binds, allowing the subsequent transmission of electrical excitation across the neurons. Other ligand-gated ion channels, like the γ-aminobutyric acid (GABA) receptor, permit anions like chloride into the cells on the binding of the GABA molecule. Their entry into the cell...
3.9K
01:30Underflow Gates
403
Underflow gates are vital for controlling water flow in irrigation canals. The three main types of underflow gates — vertical, radial, and drum gates — serve different purposes while ensuring effective flow management. Vertical gates move up and down, generating a free-flowing water jet; radial gates pivot to regulate the flow; and drum gates rotate for precise adjustments. The flow through these gates is influenced by downstream conditions, resulting in free or drowned outflow.Free and...
403
01:29Applications of GIS: Disaster Management and Emergency Response
491
Geographic Information System (GIS) technology is essential for risk identification, action prioritization, and resource optimization in critical situations like flooding and earthquakes. By integrating spatial and demographic data, GIS provides a comprehensive framework for emergency response.GIS integrates data layers, like rainfall intensity, topography, elevation profiles, and river levels, to model high-risk flood zones. These layers assess areas susceptible to flooding based on their...
491
01:26Drug Discovery: Overview
11.3K
Drug discovery is a multifaceted process involving extensive screening, testing, and optimization of lead compounds to identify potential new drugs for therapeutic use. It combines several approaches, including screening large numbers of natural products, chemical modification of known active molecules, identification of new drug targets, and rational design based on biological mechanisms and drug-receptor structure. These approaches are carried out in both academic research laboratories and...
11.3K
01:16Olefin Metathesis Polymerization: Ring-Opening Metathesis Polymerization (ROMP)
3.1K
Ring-opening metathesis polymerization or ROMP involves strained cycloalkenes as starting materials. The mechanism of ROMP proceeds by reacting cycloalkene with Grubbs catalyst to give metallacyclobutane intermediate which undergoes a ring-opening reaction to form new carbene. The new carbene reacts with another molecule of cycloalkene. Repetition of these steps leads to the formation of an unsaturated open-chain polymer product. All these steps are reversible, however, relieving the ring...
3.1K