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Computational Research Data for "Bipyridine-N,N’-dioxides as competent ligands for Pd-catalyzed asymmetric alkylation of indoles with diazoesters"

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Version 2 2024-01-02, 09:04
Version 1 2022-06-10, 08:03
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posted on 2022-06-10, 08:03 authored by Felix PlasserFelix Plasser

Research data underlying the manuscript "Bipyridine-N,N’-dioxides as competent ligands for Pd-catalyzed asymmetric alkylation of indoles with diazoesters " by  Yasuaki Fukazawa, Julia V. Burykina, Artem N. Fakhrutdinov, Vladimir Yu. Vaganov, Ruslan I. Safiullin, Felix Plasser, Aleksandr E. Rubtsov, Valentine P. Ananikov, and 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

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

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