Computational chemistry:predictions of spectra, structures, and reactivity in organic and physical chemistry

计算化学：有机化学和物理化学中光谱、结构和反应性的预测

• 批准号: 674-2008
• 负责人: Goddard, John
• 金额: $ 3.86万
• 依托单位: University of Guelph
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2009
• 资助国家: 加拿大
• 起止时间: 2009-01-01 至 2010-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=419304
• 关键词: Computational; chemistry; predictions; spectra; structures

Our research uses the techniques of quantum mechanics as implemented on computers to predict reliable energetic, structural, and spectroscopic data for molecules . The extension and validation of selected computational approaches is a necessary prerequisite to ensure the reliability of the theoretical predictions on excited states or for transition states for which experimental information is often unavailable. One part of our research examines the ability of unrestricted density functional theory to describe singlet biradicals. Comparisons are made with more conventional multi-configuration self consistent field approaches for ozone and its reactions. Time dependent density functional theory and CASSCF/CASPT2 are used to study the structures and electronic spectra of biologically important molecules such as oxyluciferins. Effects due to interactions with solvent and/or an enzyme active site are being included. Density functional theory is being employed to study reactants, intermediates, transition states and products for the ruthenium catalyzed addition of alkynes to alkenes such as norbornadiene.

我们的研究使用在计算机上实现的量子力学技术来预测分子的可靠的能量、结构和光谱数据。选择计算方法的扩展和验证是确保激发态或过渡态理论预测的可靠性的必要前提，因为实验信息往往是不可用的。我们研究的一部分检验了不受限制密度泛函理论描述单线态双基的能力。并与常规的臭氧及其反应的多构型自洽场方法进行了比较。时间依赖密度泛函理论和CASSCF/CASPT2用于研究氧荧光素等生物重要分子的结构和电子能谱。由于与溶剂和/或酶活性位点的相互作用而产生的影响也包括在内。密度泛函理论被用于研究钌催化炔烃加成烯烃（如降冰片二烯）的反应物、中间体、过渡态和产物。