Resonance-Assisted Hydrogen Bond—Revisiting the Original Concept in the Context of Its Criticism in the Literature

Autor: Małgorzata Domagała, Sílvia Simon, Marcin Palusiak

Publikováno v: International Journal of Molecular Sciences, Vol 23, Iss 1, p 233 (2021)

In the presented research, we address the original concept of resonance-assisted hydrogen bonding (RAHB) by means of the many-body interaction approach and electron density delocalization analysis. The investigated molecular patterns of RAHBs are ope

Externí odkaz: https://doaj.org/article/c8e8290d87aa4ba49208aac5d61946e0

Successive Diels-Alder Cycloadditions of Cyclopentadiene to [10]CPP⊃C

Autor: Gerard, Pareras, Sílvia, Simon, Albert, Poater, Miquel, Solà

Publikováno v: The Journal of organic chemistry. 87(8)

Fullerenes have potential applications in many fields. To reach their full potential, fullerenes have to be functionalized. One of the most common reactions used to functionalize fullerenes is the Diels-Alder cycloaddition. In this case, it is import

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::0e13079cdb892a2f5b3342c15b5c02df
https://pubmed.ncbi.nlm.nih.gov/35319187

Science Education and Artificial Intelligence – A Chatbot on Magic and Quantum Computing as an Educational Tool

Autor: Miquel Duran, Sílvia Simon, Fernando Blasco

Publikováno v: EDEN Conference Proceedings. :137-142

Artificial Intelligence (AI) has entered the realm of higher education and has become an impressive emerging field. Since AI is starting also to be applied to Science Education, here an assay is provided while the opportunities of AI in a particular

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d928a8bfd785cc199f4516d03e432e09
https://doi.org/10.38069/edenconf-2020-ac0011

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
Articles publicats (D-Q)
DUGiDocs – Universitat de Girona
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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

Combining Both Acceptorless Dehydrogenation and Borrowing Hydrogen Mechanisms in One System as Described by DFT Calculations

Autor: Alessandra Cicolella, Massimo C. D'Alterio, Josep Duran, Sílvia Simon, Giovanni Talarico, Albert Poater

Publikováno v: Advanced Theory and Simulations, 2022, vol. 5, núm. 7, p. 2100566
Articles publicats (D-Q)
DUGiDocs – Universitat de Girona
instname

The mechanisms for the formation of N-substituted hydrazones by coupling of alcohols and hydrazine, achieved by the sequential processes of acceptorless dehydrogenation and borrowing hydrogen, has been unveiled by density functional theory (DFT) calc

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ce6b4d7890818d63204cf3fb6d3c2225
https://doi.org/10.1002/adts.202100566