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Revealing the Reasons for Degeneration of Resonance-Assisted Hydrogen Bond on the Aromatic Platform: Calculations of Ortho-, Meta-, Para-Disubstituted Benzenes, and (Z)-(E)-Olefins

Autor: Andrei V. Afonin, Danuta Rusinska-Roszak

Publikováno v: Molecules, Vol 28, Iss 2, p 536 (2023)

The energies of the O−H∙∙∙O=C intramolecular hydrogen bonds were compared quantitatively for the series of ortho-disubstituted benzenes and Z-isomers of olefins via a molecular tailoring approach. It was established that the hydrogen bond ene

Externí odkaz: https://doaj.org/article/d2fc9228a3984eb58c65672233dacf37

On the Relationship between Hydrogen Bond Strength and the Formation Energy in Resonance-Assisted Hydrogen Bonds

Autor: José Manuel Guevara-Vela, Miguel Gallegos, Mónica A. Valentín-Rodríguez, Aurora Costales, Tomás Rocha-Rinza, Ángel Martín Pendás

Publikováno v: Molecules, Vol 26, Iss 14, p 4196 (2021)

Resonance-assisted hydrogen bonds (RAHB) are intramolecular contacts that are characterised by being particularly energetic. This fact is often attributed to the delocalisation of π electrons in the system. In the present article, we assess this the

Externí odkaz: https://doaj.org/article/fafbaef6e3554c97b28566b75293e235

Theoretical Study of Heteroatom Resonance-Assisted Hydrogen Bond: Effect of Substituent on π-delocalization

Autor: Ali Heydar Pakiari, Maryam Farrokhnia

Publikováno v: Iranian Journal of Chemistry & Chemical Engineering, Vol 29, Iss 4, Pp 197-210 (2010)

The concept of Resonance Assisted Hydrogen Bond (RAHB), which usually occurs in b diketons, has a remarkable role in chemistry. These molecules, which contain heteroatom particularly O and N, are species with biological interest in protein folding an

Externí odkaz: https://doaj.org/article/673ac4dae5914ae096467e5ef8468c24

Tuning the Strength of the Resonance-Assisted Hydrogen Bond in Acenes and Phenacenes with Two o-Hydroxyaldehyde Groups—The Importance of Topology

Autor: Sílvia Simon, Dariusz Wojciech Szczepanik, Miquel Solà, Miquel Duran, Gerard Pareras

Publikováno v: Pareras, Gerard Szczepanik, Dariusz W. Duran i Portas, Miquel Solà i Puig, Miquel Simon i Rabasseda, Sílvia 2019 Tuning the strength of the resonance-assisted hydrogen bond in acenes and phenacenes with two o-hydroxyaldehyde groups: the importance of topology Journal of Organic Chemistry 84 23 15538 15548
© Journal of Organic Chemistry, 2019, vol. 84, núm. 23, p. 15538-15548
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The fact that intramolecular resonance-assisted hydrogen bonds (RAHBs) are stronger than conventional ones is attributed to the partial delocalization of the pi-electrons within the hydrogen bond (HB) motif, the so-called quasi-ring. If an aromatic r

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::62aef37d367409995e58deb6ffe10ff0
https://doi.org/10.1021/acs.joc.9b02526