烟台大学学报（自然科学与工程版）2025，Vol.38Issue(3)：267-273,7.DOI:10.13951/j.cnki.37-1213/n.240206
类氮烯HNLiF与甲醛加成反应的理论研究
Theoretical Investigation on Addition Reaction of Nitrenoid HNLiF with HCHO
摘要
Abstract
Theoretical studies on the addition reaction of nitrenoid HNLiF with HCHO were conducted using the M06-2X and QCISD methods.The calculation results indicate that the addition reaction of HNLiF with HCHO is a two-step process.First,HNLiF reacts with HCHO through a ternary ring transition state to form the ternary ring product P and LiF.Then,P undergoes further reaction with HCHO,involving two possible pathways,pathway Ⅰand pathway Ⅱ,which generate different pentacyclic products,P1 and P2,respectively.The calculated energy barrier for pathway Ⅰ is 195.8 kJ·mol-1,while the energy barrier for pathway Ⅱ is 96.2 kJ·mol-1,indicating that pathway Ⅱ is more favorable in the second step.Solvent effect calculations show that the addition reaction of HN-LiF with HCHO in tetrahydrofuran(THF)is similar to that in vacuum,with the same reaction mechanism.Addi-tionally,the addition reactions of several substituted nitrenoid RNLiF(R=CH3,C2H5,C3H7)with HCHO were also calculated,revealing that substituents have little effect on these reactions.This work provides a new approach for exploring the synthesis of heterocyclic nitrogen compounds.关键词
类氮烯HNLiF/甲醛/加成反应/M06-2X/QCISDKey words
nitrenoid HNLiF/formaldehyde/addition reaction/M06-2X/QCISD分类
化学化工引用本文复制引用
郭萌欣,焉炳飞,李文佐..类氮烯HNLiF与甲醛加成反应的理论研究[J].烟台大学学报（自然科学与工程版）,2025,38(3):267-273,7.基金项目
国家自然科学基金资助项目(21803052) （21803052）
山东省自然科学基金资助项目(ZR2018LB017,ZR2016BM23) （ZR2018LB017,ZR2016BM23）
烟台大学青年学术骨干专项基金资助项目. （）
