σ‐Electrons Responsible for Cooperativity and Ring Equalization in Hydrogen‐Bonded Supramolecular Polymers

Autor: Diego Cesario, Francesca Nunzi, Célia Fonseca Guerra, Stephanie C. C. van der Lubbe, Pascal Vermeeren, Lucas de Azevedo Santos

Publikováno v: ChemPlusChem, 87(2):e202100436. Wiley-VCH Verlag
Santos, L A, Cesario, D, Vermeeren, P, Lubbe, S C C, Nunzi, F & Guerra, C F 2021, ' σ-Electrons Responsible for Cooperativity and Ring Equalization in Hydrogen-Bonded Supramolecular Polymers ', ChemPlusChem, vol. 87, no. 2, e202100436 . https://doi.org/10.1002/cplu.202100436
ChemPlusChem, 87(2). WILEY-V C H VERLAG GMBH

We have quantum chemically analyzed the cooperative effects and structural deformations of hydrogen-bonded urea, deltamide, and squaramide linear chains using dispersion-corrected density functional theory at BLYP-D3(BJ)/TZ2P level of theory. Our pur

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::77c61156caf76f1ea2f99adc2b3e83b1
https://research.vu.nl/en/publications/ad24660a-3117-4089-96d7-d05132323a0f

Insight into the halogen-bond nature of noble gas-chlorine systems by molecular beam scattering experiments

Autor: Francesco Tarantelli, Fernando Pirani, Stefano Falcinelli, Diego Cesario, Francesca Nunzi, David Cappelletti, Luiz F. Roncaratti, Leonardo Belpassi

Publikováno v: Physical Chemistry Chemical Physics, 21(14), 7330-7340. The Royal Society of Chemistry
Nunzi, F, Cesario, D, Belpassi, L, Tarantelli, F, Roncaratti, L F, Falcinelli, S, Cappelletti, D & Pirani, F 2019, ' Insight into the halogen-bond nature of noble gas-chlorine systems by molecular beam scattering experiments, Ab initio calculations and charge displacement analysis ', Physical Chemistry Chemical Physics, vol. 21, no. 14, pp. 7330-7340 . https://doi.org/10.1039/c9cp00300b

We have carried out molecular-beam scattering experiments and high-level ab initio investigations on the potential energy surfaces of a series of noble-gas-Cl 2 adducts. This effort has permitted the construction of a simple, reliable and easily gene

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::de2c9ba2cadbb78c12ea95daefb40200
https://hdl.handle.net/1871.1/cdd7d474-b93a-4d66-bb04-47792c89bdc8

The role of the halogen bond in iodothyronine deiodinase: Dependence on chalcogen substitution in naphthyl-based mimetics

Autor: Francesca Nunzi, Nino Russo, Emilia Sicilia, Mariagrazia Fortino, Diego Cesario, Tiziana Marino

Publikováno v: Journal of Computational Chemistry. 40:944-951

The effects on the activity of thyroxine (T4) due to the chalcogen replacement in a series of peri-substituted naphthalenes mimicking the catalytic function of deiodinase enzymes are computationally examined using density functional theory. In partic

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2adcc6ef9ecd2c26e9da82c2b396fcd1
https://doi.org/10.1002/jcc.25775

The role of the halogen bond in iodothyronine deiodinase: Dependence on chalcogen substitution in naphthyl-based mimetics

Autor: Diego, Cesario, Mariagrazia, Fortino, Tiziana, Marino, Francesca, Nunzi, Nino, Russo, Emilia, Sicilia

The effects on the activity of thyroxine (T4) due to the chalcogen replacement in a series of peri-substituted naphthalenes mimicking the catalytic function of deiodinase enzymes are computationally examined using density functional theory. In partic

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid_dedup__::d4d84d830c03ca4b69f16e9fa1fbf589
http://hdl.handle.net/11391/1452705

Halogen bond interaction: Role of hybridization and induction

Autor: Francesca Nunzi, Diego Cesario, Leonardo Belpassi, Francesco Tarantelli

Publikováno v: Chemical Physics Letters. 771:138522

Selected systems bearing carbon-chlorine (C Cl) bond and their complexes with two representative Lewis bases have been examined by means of quantum-chemistry DFT calculations to gain a deeper insight into the parameters affecting the halogen bond (XB

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::5c26f80dac6d7115e997e5261f7ea6f9
https://doi.org/10.1016/j.cplett.2021.138522