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Dipole moments of conjugated donor–acceptor substituted systems: calculations vs. experiments

We find that quantum mechanical calculations using B3LYP/aug-cc-pVTZ model chemistry involving anharmonic correction on simple conjugated organic compounds without rotating moieties provide the dipole moment values and molecular geometries with high accuracy. In the presence of one or two conjugated...

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Detalles Bibliográficos
Autores principales:	Lokshin, Vladimir, Sigalov, Mark, Larina, Nina, Khodorkovsky, Vladimir
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2021
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8693400/ https://www.ncbi.nlm.nih.gov/pubmed/35423673 http://dx.doi.org/10.1039/d0ra10182f

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