Benchmarking London dispersion corrected density functional theory for noncovalent ion–π interactions
Author:
Affiliation:
1. Mulliken Center for Theoretical Chemistry
2. Institute of Physical and Theoretical Chemistry
3. University of Bonn
4. 53115 Bonn
5. Germany
Abstract
Introduction of the IONPI19 benchmark set for noncovalent ion–π interactions and its application to London dispersion-corrected DFT.
Funder
Deutsche Forschungsgemeinschaft
Verband der Chemischen Industrie
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP01333E
Reference153 articles.
1. Noncovalent Interactions: A Challenge for Experiment and Theory
2. Cationic Noncovalent Interactions: Energetics and Periodic Trends
3. Mechanism of the Acid-Promoted Intramolecular Schmidt Reaction: Theoretical Assessment of the Importance of Lone Pair–Cation, Cation−π, and Steric Effects in Controlling Regioselectivity
4. The Cation–π Interaction in Small‐Molecule Catalysis
5. Structure of the S. aureus PI-Specific Phospholipase C Reveals Modulation of Active Site Access by a Titratable π-Cation Latched Loop
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