Quantum Chemical Modeling of Active Centers of KOH/NMP and KOBu <sup> <i>t</i> </sup> /NMP Superbase Systems
ABSTRACT The structure of active centers of the KOH/NMP and KOBu t /NMP superbase systems was studied using quantum chemical modeling with the combined B2PLYP‐D2/6‐311+G**//B3LYP/6‐31+G* approach. It was shown that the closest solvation shell of the cation in both KOH and KOBu t includes five N ‐methylpyrrolidone molecules. The structure of KOH·5NMP and KOBu t ·5NMP pentasolvate complexes was obtained and described. These complexes were then compared with similar dimethyl sulfoxide‐based pentasolvate complexes previously studied, namely, KOH·5DMSO and KOBu t ·5DMSO. The effect of a water molecule on the structural and energy characteristics of superbase complexes with N ‐methylpyrrolidone was evaluated.
Authors
- N. M. Vitkovskaya (ORCID: https://orcid.org/0000-0002-3001-082X)
- Nikita V. Teplyashin (ORCID: https://orcid.org/0000-0003-3727-3160)
- Elena Yu. Schmidt (ORCID: https://orcid.org/0000-0002-0188-3015)
- Alexander S. Bobkov (ORCID: https://orcid.org/0000-0001-8901-3577)
- Yuliya A. Orlyuk (ORCID: https://orcid.org/0009-0008-5183-7747)
Institutions
- A.E. Favorsky Irkutsk Institute of Chemistry (RU)
- Irkutsk State University (RU)
Publication Details
- Journal
- Journal of Physical Organic Chemistry
- Published
- 2025-11-03
- DOI
- https://doi.org/10.1002/poc.70040
- Primary Topic
- Molecular Sensors and Ion Detection
- Type
- article
- Field-Weighted Citation Impact
- 0.00