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

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

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. N...

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Bibliographic Details
Main Authors: Abolfazl Shiroudi, Maciej Śmiechowski, Jacek Czub, Mohamed A. Abdel-Rahman
Format: Article
Language:English
Published: Nature Portfolio 2024-04-01
Series:Scientific Reports
Subjects:
TEMPO
Proton affinity
Basicity
NBO
AIM
Stability
Online Access:https://doi.org/10.1038/s41598-024-58582-x

Internet

https://doi.org/10.1038/s41598-024-58582-x

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