Computational Data for the Cycloisomerisation of Propargyl amides by Silver NHC benzoates pt.3

DFT optimised Structures of Silver NHC benzoates, and other files related to the effects of the benzoate anion in the cycloisomerisation of propargyl amides to 5-alkylidene oxazoles, including intermediates, NBO analysis and predicted NMR data, completed as a part of AMS MRes Research Module at Imperial College London, used in the MRes Thesis of Philip David Krause, under the supervision of Prof King Kuok (Mimi) Hii, and Dr Ben Deadman. Thesis: SUBSTITUENT EFFECTS OF BENZOATES IN SILVER N-HETEROCYCLIC CARBENE BENZOATE COMPLEXES AND THEIR CATALYSIS本数据集包含银基N-杂环卡宾（N-Heterocyclic Carbene, NHC）苯甲酸盐的密度泛函理论（Density Functional Theory, DFT）优化结构，以及与苯甲酸根阴离子在炔丙基酰胺环异构化生成5-亚烷基恶唑反应中的作用相关的其他文件，涵盖反应中间体、自然键轨道（Natural Bond Orbital, NBO）分析结果与预测核磁共振（Nuclear Magnetic Resonance, NMR）数据。本数据集系作为伦敦帝国理工学院AMS硕士研究（Master of Research, MRes）研究模块的一部分完成，被用于菲利普·戴维·克劳斯（Philip David Krause）的硕士研究学位论文，该研究由许敬国（Mimi）教授与本·迪德曼博士共同指导。论文题目：银基N-杂环卡宾苯甲酸盐配合物中苯甲酸酯的取代基效应及其催化作用