Nature and Strength of Weak O⋅⋅⋅O Interactions in Nitryl Halide Dimers

Autor: Andre Nicolai Petelski, Darío Jorge Roberto Duarte, Nélida María Peruchena

Publikováno v: Chemphyschem : a European journal of chemical physics and physical chemistry.

The use of real space functions and molecular graphs has pushed some chemists to wonder: Are interactions between negatively charged oxygen atoms possible? In this contribution we analyze whether there is a real interaction between oxygen atoms in ni

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::00b428720bb041524ea731e279e3a0fb
https://pubmed.ncbi.nlm.nih.gov/36515410

Understanding the influence of alkali cations and halogen anions on the cooperativity of cyclic hydrogen‐bonded rosettes in supramolecular stacks

Autor: Célia Fonseca Guerra, Andre Nicolai Petelski

Publikováno v: Chemistry-An Asian Journal, 17(24):e202201010, 1-10. John Wiley and Sons Ltd
Petelski, A N & Fonseca Guerra, C 2022, ' Understanding the influence of alkali cations and halogen anions on the cooperativity of cyclic hydrogen-bonded rosettes in supramolecular stacks ', Chemistry-An Asian Journal, vol. 17, no. 24, e202201010, pp. 1-10 . https://doi.org/10.1002/asia.202201010

Hydrogen-bonded supramolecular systems are known to obtain extra stabilization from the complexation with ions, like guanine quadruplex (GQ). They experience strong hydrogen bonds due to cooperative effects. To gain deeper understanding of the interp

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bbaf99f731597aa422ea26b4e02e45dc
https://doi.org/10.1002/asia.202201010

Impact of confinement in multimolecular inclusion compounds of melamine and cyanuric acid

Autor: Andre Nicolai Petelski, Silvana Carina Pamies, Agustín Gabriel Sejas, Nelida Maria Peruchena, Gladis Laura Sosa

Publikováno v: CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET

Supramolecular cavities can be found in clathrates and self-assembling capsules. In these computational experiments, we studied the effect of folding planar hydrogen-bonded supramolecules of melamine (M) and cyanuric acid (CA) into stable cage-like q

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2bb16c129143bb32f0bc2813a2fe61b9
https://doi.org/10.1039/c8cp07705c

Understanding the Chloride Affinity of Barbiturates for Anion Receptor Design

Autor: Gladis Laura Sosa, Andre Nicolai Petelski, Josefina Marquez, Silvana Carina Pamies, Nelida Maria Peruchena

Publikováno v: CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET

Due to their potential binding sites, barbituric acid (BA) and its derivatives have been used in metal coordination chemistry. Yet their abilities to recognize anions remain unexplored. In this work, we were able to identify four structural features

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::92170b416d37a96f55921f5eeea833aa
Wiley Online Library

Multicenter (FX)n/NH3 Halogen Bonds (X = Cl, Br and n = 1–5). QTAIM Descriptors of the Strength of the X∙∙∙N Interaction

Autor: Gabriel Jesús Buralli, Andre Nicolai Petelski, Gladis L. Sosa, Nelida Maria Peruchena, Darío Jorge Roberto Duarte

Publikováno v: Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry
Molecules, Vol 22, Iss 11, p 2034 (2017)
Molecules, 2017, vol. 22, no. 11, p. 1-14.
Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
Universidad Nacional del Nordeste
instacron:UNNE
Molecules; Volume 22; Issue 11; Pages: 2034
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET

In the present work an in depth deep electronic study of multicenter XBs (FX)n/NH3 (X = Cl, Br and n = 1–5) is conducted. The ways in which X∙∙∙X lateral contacts affect the electrostatic or covalent nature of the X∙∙∙N interactions are

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9d19365bdf238d7d5527936aa6e0520e
http://europepmc.org/articles/PMC6150306