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

Research data underlying the manuscript "Mechanistic Insight into Palladium-Catalyzed Asymmetric Alkylation of Indoles with Diazoesters Employing Bipyridine-N,N’-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 bold face)

Data underlying the computations presented in Figure 3 of the manuscript following the S-path and R-path 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:

- final.xyz: Optimised geometry

- OPT/qchem.[in/out]: Q-Chem input and output files for optimisation

- DCM/qchem.[in/out]: Q-Chem input and output files for single-point solvation in dichloromethane (def2-SVP basis)

- DCM-T/qchem.[in/out]: Q-Chem input and output files for single-point solvation in dichloromethane (def2-TZVP basis)

- Freq/qchem.[in/out]: Q-Chem input and output files for vibrational analysis