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How great is the stabilization of crowded polyphenylbiphenyls by London dispersion?

Authors :
Carlos F. R. A. C. Lima
Joel T. Mague
Yuchen Du
Robert A. Pascal
Luís M. N. B. F. Santos
Source :
Physical Chemistry Chemical Physics. 25:13359-13375
Publication Year :
2023
Publisher :
Royal Society of Chemistry (RSC), 2023.

Abstract

Energetic analyses based on homodesmotic reactions show a surprising ability of crowded biphenyls to achieve significant stabilization through intramolecular dispersive interactions, which is underestimated even by state-of-the-art DFT calculations.

Details

ISSN :
14639084 and 14639076
Volume :
25
Database :
OpenAIRE
Journal :
Physical Chemistry Chemical Physics
Accession number :
edsair.doi...........6bee45006c6915a2230ced449d623b1e
Full Text :
https://doi.org/10.1039/d2cp05085d