Computational Research Data for "Mechanistic Insight into Palladium-Catalyzed Asymmetric Alkylation of Indoles with Diazoesters Employing Bipyridine-<i>N</i>,<i>N’</i>-dioxides as Chiral Controllers"

Research data underlying the manuscript "Mechanistic Insight into Palladium-Catalyzed Asymmetric Alkylation of Indoles with Diazoesters Employing Bipyridine-<i>N</i>,<i>N’</i>-dioxides as Chiral Controllers" by Yasuaki Fukazawa, Vladimir Yu. Vaganov, Julia V. Burykina, Artem N. Fakhrutdinov, Ruslan I. Safiullin, Felix Plasser, Aleksandr E. Rubtsov, Valentine P. Ananikov, Andrei V. Malkov.Content (names of folders and files are given in <b>bold face</b>)Data underlying the computations presented in Figure 3 of the manuscript following the <b>S-path</b> and <b>R-path</b> leading to the S and R products, respectively. These contain subfolders for each intermediate and transition state as defined in the text.Individual folders contain:- <b>final.xyz</b>: Optimised geometry- <b>OPT/qchem.[in/out]</b>: Q-Chem input and output files for optimisation- <b>DCM/qchem.[in/out]</b>: Q-Chem input and output files for single-point solvation in dichloromethane (def2-SVP basis)- <b>DCM-T/qchem.[in/out]</b>: Q-Chem input and output files for single-point solvation in dichloromethane (def2-TZVP basis)- <b>Freq/qchem.[in/out]</b>: Q-Chem input and output files for vibrational analysis

本数据集支撑发表于题为《基于联吡啶-N,N’-二氧化物作为手性调控剂的钯催化吲哚与重氮酯不对称烷基化反应的机制解析》的研究手稿，作者为Yasuaki Fukazawa、Vladimir Yu. Vaganov、Julia V. Burykina、Artem N. Fakhrutdinov、Ruslan I. Safiullin、Felix Plasser、Aleksandr E. Rubtsov、Valentine P. Ananikov、Andrei V. Malkov。数据集内容说明（文件夹与文件名称以**粗体**标注）：对应手稿中图3计算结果的支撑数据，该计算分别沿生成S型产物的**S路径**与生成R型产物的**R路径**开展。数据集包含文本中定义的各中间体与过渡态对应的子文件夹。每个独立文件夹内含以下文件：
- **final.xyz**：经几何优化后的分子构型文件
- **OPT/qchem.[in/out]**：几何优化所用的Q-Chem输入与输出文件
- **DCM/qchem.[in/out]**：二氯甲烷（dichloromethane）环境下单点溶剂化计算的Q-Chem输入与输出文件（所用基组为def2-SVP）
- **DCM-T/qchem.[in/out]**：二氯甲烷环境下单点溶剂化计算的Q-Chem输入与输出文件（所用基组为def2-TZVP）
- **Freq/qchem.[in/out]**：振动频率分析所用的Q-Chem输入与输出文件