大学化学2023，Vol.38Issue(11)：249-255,7.DOI:10.3866/PKU.DXHX202303035
基于HMO方法、FMO理论和DFT计算理解Diels-Alder反应的立体专一性、区域选择性和立体选择性
Exploring Stereospecificity,Regioselectivity,and Stereoselectivity in Diels-Alder Reactions:Insights from HMO Method,FMO Theory,and DFT Calculations
摘要
Abstract
The Diels Alder(D-A)reaction represents a crucial component of fundamental organic chemistry education and serves as a quintessential example of structural chemistry analyzed via basic principles of chemical sciences.This study explores the Diels-Alder reaction involving 1-methoxy-1,3-butadiene and acrolein,utilizing tools such as the Hückel molecular orbital(HMO)method,frontier molecular orbital(FMO)theory,and quantum chemical calculations.This approach provides detailed quantitative data and intuitive visual illustrations to elucidate the stereospecificity,regioselectivity,and stereoselectivity inherent to this reaction.The findings from this study serve as valuable resources for students,not only enhancing their understanding of D-A reaction properties and principles,but also developing their interest in computational chemistry and augmenting their problem-solving acumen.关键词
Diels-Alder反应/立体专一性/区域选择性/立体选择性/DFT计算Key words
Diels-Alder reaction/Stereospecificity/Regioselectivity/Stereoselectivity/DFT calculations分类
社会科学引用本文复制引用
李唯加,柳凯,王一翔,张志君,杨一莹,张冬菊..基于HMO方法、FMO理论和DFT计算理解Diels-Alder反应的立体专一性、区域选择性和立体选择性[J].大学化学,2023,38(11):249-255,7.基金项目
国家自然科学基金(22273051,22003032) （22273051,22003032）
山东省高等教育本科教学改革研究项目(Z2022169) （Z2022169）
山东省自然科学基金青年基金项目(ZR2020QB077) （ZR2020QB077）
山东大学教育教学改革研究项目(2022Y072) （2022Y072）
