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April 10, 2024Scientific ReportsOpen Access

Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules

Abolfazl Shiroudi Maciej Śmiechowski Jacek Czub Mohamed A. Abdel-Rahman

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Abstract

The study investigates the molecular structure of 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and its derivatives in the gas phase using B3LYP and M06-2X functional methods. Intermolecular interactions are analyzed using natural bond orbital (NBO) and atoms in molecules (AIM) techniques. NO

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Cite This Study

Shiroudi et al. (2024) studied this question.

synapsesocial.com/papers/68e6f97db6db643587674507 https://doi.org/10.1038/s41598-024-58582-x

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