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"

<p dir="ltr">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.</p><p dir="ltr"><u>Content</u> (names of folders and files are given in <b>bold face</b>)</p><p dir="ltr">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.</p><p dir="ltr">Individual folders contain:</p><p dir="ltr">- <b>final.xyz</b>: Optimised geometry</p><p dir="ltr">- <b>OPT/qchem.[in/out]</b>: Q-Chem input and output files for optimisation</p><p dir="ltr">- <b>DCM/qchem.[in/out]</b>: Q-Chem input and output files for single-point solvation in dichloromethane (def2-SVP basis)</p><p dir="ltr">- <b>DCM-T/qchem.[in/out]</b>: Q-Chem input and output files for single-point solvation in dichloromethane (def2-TZVP basis)</p><p dir="ltr">- <b>Freq/qchem.[in/out]</b>: Q-Chem input and output files for vibrational analysis</p>