Stereoselectivities of Synthetic Organic Reactions

合成有机反应的立体选择性

• 批准号: 7617182
• 负责人: KENDALL N HOUK
• 金额: $ 29.11万
• 依托单位: UNIVERSITY OF CALIFORNIA LOS ANGELES
• 依托单位国家: 美国
• 财政年份: 1998
• 资助国家: 美国
• 起止时间: 1998-09-01 至 2010-01-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7617182
• 关键词: 3-hydroxybutanal; Achievement; Arts; Attention; Benchmarking; Biology; Catalysis; Collaborations; Computing Methodologies; Coupling; Development; Disease; Goals; Grant; Hydrogen Bonding; Hydrogenation; Indium; Knowledge; Laboratories; Mechanics; Methods; Modeling; Organic Synthesis; Pharmaceutical Chemistry; Pharmacologic Substance; Procedures; Process; Proline; Reaction; Reagent; Research; Research Personnel; Rice; Testing; The Sun; Time; Training; Transition Elements; United States National Institutes of Health; Work; catalyst; conformer; density; design; flexibility; functional group; graduate student; improved; model development; molecular dynamics; new technology; programs; quantum; stereochemistry; theories

DESCRIPTION (provided by applicant): The goal of this research program is to develop and apply state-of-the-art computation methods to understand stereoselectivity and to aid in the design of new stereoselective reagents and catalysts. The control of stereoselectivity is an essential feature of efficient synthesis, and many elegant procedures for the control of stereochemistry have been developed. These are critical elements in the synthesis of effective pharmaceutical agents. This renewal of GM36700 is built on the achievements of the last grant period. Collaborations with many synthetic laboratories around the world have kept our attention focused on problems that are central to progress in organic synthesis. The grant has been a training vehicle for a large number of graduate students, postdocs, and visitors to our laboratories from synthetic groups, and these people have become leaders in computational understanding of organic and pharmaceutical chemistry. The specific aims for the new grant period are: Aim 1: Development of quantum mechanical methods to provide accurate predictions of stereoselectivity for large and flexible molecules. Many advances in computational methods and applications are needed to make these practical for the real-time exploration of important organic reactions. Aim 2: Explorations of asymmetric organocatalysis and predictions and testing of new catalysts. Many organocatalysts have been discovered and will be studied theoretically. Newly designed catalysts will be studied by us or our collaborators. Aim 3: Exploration of transition metal catalyzed asymmetric reactions. Studies of Rh, Mo, Ru, Pd, and Ni-catalyzed hydrogenations, allylic substitutions, and asymmetric coupling reactions will increase knowledge of the origins of transition metal catalysis of stereoselective reactions. Aim 4: Collaborative design and testing of new reagents and catalysts for stereoselective reactions. Ongoing collaborations with many synthetic organic chemists and other collaborators likely to develop during the next grant period drive the development of new technology and the increase in understanding of stereoselectivity.

描述（由申请人提供）：本研究计划的目标是开发和应用最先进的计算方法来理解立体选择性，并帮助设计新的立体选择性试剂和催化剂。立体选择性的控制是有效合成的一个基本特征，已经开发了许多用于控制立体化学的优雅程序。这些是合成有效药剂的关键要素。GM36700的更新是建立在上一个资助期的成就之上的。与世界各地的许多合成实验室的合作使我们的注意力集中在有机合成进展的核心问题上。该补助金一直是大量研究生，博士后和参观者从合成组到我们的实验室的培训工具，这些人已经成为有机和药物化学的计算理解的领导者。新资助期的具体目标是：目标1：发展量子力学方法，为大分子和柔性分子的立体选择性提供准确的预测。需要在计算方法和应用方面取得许多进展，以使这些实用的实时探索重要的有机反应。目的2：探索不对称有机催化反应，预测和测试新的催化剂。许多有机催化剂已被发现，并将在理论上进行研究。新设计的催化剂将由我们或我们的合作者进行研究。目的3：探索过渡金属催化的不对称反应。Rh，Mo，Ru，Pd和Ni催化的氢化，烯丙基取代和不对称偶联反应的研究将增加对过渡金属催化立体选择性反应的起源的认识。目标4：合作设计和测试立体选择性反应的新试剂和催化剂。与许多合成有机化学家和其他合作者的持续合作可能会在下一个资助期内发展，推动新技术的发展和对立体选择性理解的增加。