Correlation Effects in Trimeric Acylphloroglucinols

Trimeric acylphloroglucinols (T-ACPLs) are a subclass of the large class of acylphloroglucinols—derivatives of 1,3,5-trihydroxybenzene containing an R–C=O group. T-ACPL molecules contain three acylphloroglucinol moieties linked by methylene bridges. Many of them are present in natural sources and ex...

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Autor principal:	Liliana Mammino
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	acylphloroglucinols effects of electron correlation on molecular properties electron correlation Grimme’s dispersion correction intramolecular hydrogen bonding stacking interactions Electronic computers. Computer science QA75.5-76.95
Acceso en línea:	https://doaj.org/article/4910708b267f4b6abb672f1ba12927af
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spelling	oai:doaj.org-article:4910708b267f4b6abb672f1ba12927af2021-11-25T17:17:17ZCorrelation Effects in Trimeric Acylphloroglucinols10.3390/computation91101212079-3197https://doaj.org/article/4910708b267f4b6abb672f1ba12927af2021-11-01T00:00:00Zhttps://www.mdpi.com/2079-3197/9/11/121https://doaj.org/toc/2079-3197Trimeric acylphloroglucinols (T-ACPLs) are a subclass of the large class of acylphloroglucinols—derivatives of 1,3,5-trihydroxybenzene containing an R–C=O group. T-ACPL molecules contain three acylphloroglucinol moieties linked by methylene bridges. Many of them are present in natural sources and exhibit biological activities, often better than the corresponding activities of monomeric acylphloroglucinols. All the stable conformers of T-ACPLs contain seven intramolecular hydrogen bonds, which constitute the dominant stabilising factors. A total of 38 different T-ACPLs, including both naturally occurring and model molecules, have been calculated at the HF and DFT/B3LYP levels. The DFT/B3LYP calculations were carried out both without and with Grimme’s dispersion correction, to highlight the dispersion (and, therefore, also electron correlation) effects for these molecules. The roles of dispersion are evaluated considering the effects of Grimme’s correction on the estimation of the conformers’ energies, the description of the characteristics of the individual hydrogen bonds, the conformers’ geometries and other molecular properties. Overall, the results offer a comprehensive overview of the conformational preferences of T-ACPL molecules, their intramolecular hydrogen bond patterns, and the correlation effects on their properties.Liliana MamminoMDPI AGarticleacylphloroglucinolseffects of electron correlation on molecular propertieselectron correlationGrimme’s dispersion correctionintramolecular hydrogen bondingstacking interactionsElectronic computers. Computer scienceQA75.5-76.95ENComputation, Vol 9, Iss 121, p 121 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	acylphloroglucinols effects of electron correlation on molecular properties electron correlation Grimme’s dispersion correction intramolecular hydrogen bonding stacking interactions Electronic computers. Computer science QA75.5-76.95
spellingShingle	acylphloroglucinols effects of electron correlation on molecular properties electron correlation Grimme’s dispersion correction intramolecular hydrogen bonding stacking interactions Electronic computers. Computer science QA75.5-76.95 Liliana Mammino Correlation Effects in Trimeric Acylphloroglucinols
description	Trimeric acylphloroglucinols (T-ACPLs) are a subclass of the large class of acylphloroglucinols—derivatives of 1,3,5-trihydroxybenzene containing an R–C=O group. T-ACPL molecules contain three acylphloroglucinol moieties linked by methylene bridges. Many of them are present in natural sources and exhibit biological activities, often better than the corresponding activities of monomeric acylphloroglucinols. All the stable conformers of T-ACPLs contain seven intramolecular hydrogen bonds, which constitute the dominant stabilising factors. A total of 38 different T-ACPLs, including both naturally occurring and model molecules, have been calculated at the HF and DFT/B3LYP levels. The DFT/B3LYP calculations were carried out both without and with Grimme’s dispersion correction, to highlight the dispersion (and, therefore, also electron correlation) effects for these molecules. The roles of dispersion are evaluated considering the effects of Grimme’s correction on the estimation of the conformers’ energies, the description of the characteristics of the individual hydrogen bonds, the conformers’ geometries and other molecular properties. Overall, the results offer a comprehensive overview of the conformational preferences of T-ACPL molecules, their intramolecular hydrogen bond patterns, and the correlation effects on their properties.
format	article
author	Liliana Mammino
author_facet	Liliana Mammino
author_sort	Liliana Mammino
title	Correlation Effects in Trimeric Acylphloroglucinols
title_short	Correlation Effects in Trimeric Acylphloroglucinols
title_full	Correlation Effects in Trimeric Acylphloroglucinols
title_fullStr	Correlation Effects in Trimeric Acylphloroglucinols
title_full_unstemmed	Correlation Effects in Trimeric Acylphloroglucinols
title_sort	correlation effects in trimeric acylphloroglucinols
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/4910708b267f4b6abb672f1ba12927af
work_keys_str_mv	AT lilianamammino correlationeffectsintrimericacylphloroglucinols
_version_	1718412526662713344

Correlation Effects in Trimeric Acylphloroglucinols

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