Real-World Applications of the Antiaromaticity Concept: Assemblies, Synthetic Strategies, and Functional Properties

反芳香性概念的实际应用：组装、合成策略和功能特性

• 批准号: 2303851
• 负责人: Judy I-Chia Wu
• 金额: $ 54万
• 依托单位: University of Houston
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2023
• 资助国家: 美国
• 起止时间: 2023-08-01 至 2026-07-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2303851&HistoricalAwards=false
• 关键词: Real; World; Applications; Antiaromaticity; Concept

With the support of the Macromolecular, Supramolecular and Nanochemistry (MSN) Program in the Division of Chemistry, Judy Wu and her team at the University of Houston will carry out computational quantum chemistry research to explore, test, and validate molecular level design principles for functional carbon-rich materials, such as light-responsive polymers, nanotubes, and organic electronics. The expected outcomes include the development of practical guidelines that will complement current experimental interests and efforts, 1) to prepare smart polymers that can change shape or chemical properties when irradiated by light, 2) to grow carbon nanotubes with tailored dimensions and properties for energy storage and battery applications, 3) to design organic molecules with superior charge transport properties for transistors and bendable electronic devices, and overall, to speed up the discovery of functional molecules and materials by providing new and useful computational insight. Dr. Wu also co-leads and coordinates a monthly Theoretical Physical Organic Chemistry (TPOC) meeting. These meetings make high-quality scientific discussions accessible to graduate students and postdocs that are underrepresented in traditional in-person conferences, due to limitations in funding, resource, geographic location, or family conditions. These meetings also provide a safe place for students and postdocs in computational organic chemistry groups around the world to share their research with each other and to establish friendships that are beneficial for their career development.Specifically, the proposed research will stimulate chemist to reconsider practical applications of the concept of antiaromaticity in many areas of chemical research. Aim 1 investigates the potential of excited-state double proton transfer as a design strategy for photo-responsive hydrogen bonding motifs. Aim 2 set out to test the possibility of a metal-free, stepwise [4+2] cycloaddition, photochemical pathway for growing single-chirality nanotubes. Aim 3 seeks to establish a structure-property relationship to explain the effects of heteroatom doping and π-ring fusion on the electronic properties of polycyclic antiaromatic hydrocarbons. The proposed research will examine the possible role of antiaromaticity for designing light-responsive supramolecular systems, for developing synthetic strategies to access useful carbon-rich materials, and for tuning the optoelectronic properties of expanded π-conjugated materials.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.

With the support of the Macromolecular, Supramolecular and Nanochemistry (MSN) Program in the Division of Chemistry, Judy Wu and her team at the University of Houston will carry out computational quantum chemistry research to explore, test, and validate molecular level design principles for functional carbon-rich materials, such as light-responsive polymers, nanotubes, and organic electronics. The expected outcomes include the development of practical guidelines That will complement current experimental interests and efforts, 1) to prepare smart polymers that can change shape or chemical properties when irradiated by light, 2) to grow carbon nanotubes with tailored dimensions and properties for energy storage and battery applications, 3) to design organic molecules with superior charge transport properties for transistors and bendable electronic devices, and overall, to speed up the discovery of functional分子和材料通过提供新的和有用的计算见解。 Wu博士还共同领导并协调每月的理论物理有机化学（TPOC）会议。由于资金，资源，地理位置或家庭状况的限制，这些会议使研究生和博士后的高质量科学讨论无法接受传统的面对面会议的代表。这些会议还为世界各地的计算机化化学小组的学生和博士后提供了一个安全的地方，以相互分享他们的研究并建立对他们的职业发展有益的朋友。特别是，拟议的研究将刺激化学家在许多化学研究领域重新考虑抗衡性概念的实际应用。 AIM 1研究了激发态双质子转移的潜力，作为光子响应氢键基序的设计策略。 AIM 2着手测试无金属，逐步[4+2]环加成的可能性，用于生长单手性纳米管的光化学途径。 AIM 3旨在建立结构性关系，以解释杂原子掺杂和π形融合对多环状抗芳族抗碳氢化合物的电子特性的影响。拟议的研究将研究抗鉴别性在设计光响应性超分子系统中的可能作用，以制定合成策略，以获取有用的碳含量丰富的材料，并调整扩展的π共偶联材料的光电特性，这反映了NSF的法定任务和概述的范围，这是通过评估的范围来评估的。