Computational-aided Design of Neutral Chiral Bidentate Tellurium-Triazoles for Enantioselective Chalcogen-Bonding Catalysis

Computational-aided Design of Neutral Chiral Bidentate Tellurium-Triazoles for Enantioselective Chalcogen-Bonding CatalysisLary Massold (1), James O'Brien (2), Kevin Fengler (1), Alica Keuper (1), Raquel Hidalgo (1), Cristina Trujillo (2), and Olga García Mancheño (1)(1) Organic Chemistry Institute, University of Münster, Corrensstraße 36, 48149 Münster, GermanyEmail: [e-mail](2) Department of Chemistry, University of Manchester, Oxford Road, Manchester, M139PL, U.K.Email: [e-mail] Here contains the supporting information for the "Computational-aided Design of Neutral Chiral Bidentate Tellurium-Triazoles for Enantioselective Chalcogen-Bonding Catalysis" paper. The supporting information contains the coordinates and data for each relevant geometry optimisation, transition state, and analytical technique conducted during this study. The supporting information contains the following: Table S1 - Coordinates and output files for each relevant geometry optimisation, transition state, and intrinsic reaction coordinate calculation for the uncatalysed reactionTable S2 - Coordinates and output files for each relevant geometry optimisation for the isolated conformers of catalyst 1aTable S3 - Coordinates and output files for each relevant geometry optimisation for the isolated conformers of catalyst 1bTable S4 - Coordinates and output files for each relevant geometry optimisation for the isolated conformers of catalyst 1cTable S5 - Coordinates for each relevant geometry optimisation for the dihedral angle scans of catalyst 1aTable S6 - Coordinates for each relevant geometry optimisation for the dihedral angle scans of catalyst 1bTable S7 - Coordinates for each relevant geometry optimisation for the dihedral angle scans of catalyst 1cTable S8 - Coordinates and output files for each relevant geometry optimisation for the complexes 1a-Cl-anionTable S9 - Coordinates and output files for each relevant geometry optimisation for the complexes 1b-Cl-anionTable S10 - Coordinates and output files for each relevant geometry optimisation for the complexes 1c-Cl-anionTable S11 - Data from NBO, QTAIM, and NCI analyses for complex 1c-Cl-anionTable S12 - Coordinates and output files for each relevant geometry optimisation for the complexes 1c-salt-complex用于对映选择性硫族键催化的中性手性双齿碲-三唑的计算辅助设计 拉里·马索尔德（Lary Massold）(1)、詹姆斯·奥布莱恩（James O'Brien）(2)、凯文·芬格勒（Kevin Fengler）(1)、艾丽卡·科伊珀（Alica Keuper）(1)、拉克尔·伊达尔戈（Raquel Hidalgo）(1)、克里斯蒂娜·特鲁希略（Cristina Trujillo）(2)、奥尔加·加西亚·曼切尼奥（Olga García Mancheño）(1) (1) 德国明斯特大学有机化学研究所，明斯特市科伦斯大街36号，48149 明斯特 电子邮箱：[e-mail] (2) 英国曼彻斯特大学化学系，曼彻斯特市牛津路，M13 9PL 英国 电子邮箱：[e-mail] 本文件为《用于对映选择性硫族键催化的中性手性双齿碲-三唑的计算辅助设计》论文的补充材料。 本补充材料包含本研究中开展的所有相关几何优化、过渡态计算及分析测试的坐标与数据。 本补充材料包含以下内容： 表S1：未催化反应的各相关几何优化、过渡态及内禀反应坐标（intrinsic reaction coordinate, IRC）计算的坐标与输出文件 表S2：催化剂1a分离构象体的各相关几何优化的坐标与输出文件 表S3：催化剂1b分离构象体的各相关几何优化的坐标与输出文件 表S4：催化剂1c分离构象体的各相关几何优化的坐标与输出文件 表S5：催化剂1a二面角扫描的各相关几何优化的坐标 表S6：催化剂1b二面角扫描的各相关几何优化的坐标 表S7：催化剂1c二面角扫描的各相关几何优化的坐标 表S8：配合物1a-氯离子配合物的各相关几何优化的坐标与输出文件 表S9：配合物1b-氯离子配合物的各相关几何优化的坐标与输出文件 表S10：配合物1c-氯离子配合物的各相关几何优化的坐标与输出文件 表S11：配合物1c-氯离子配合物的自然键轨道（Natural Bond Orbital, NBO）、量子理论原子在分子中（Quantum Theory of Atoms in Molecules, QTAIM）及非共价相互作用（Non-Covalent Interactions, NCI）分析数据 表S12：配合物1c-盐配合物的各相关几何优化的坐标与输出文件