Direct 2,2,2‐Trifluoro and 2,2‐Difluoroethoxylation of a Model Macrocyclic Ar−H Substrate via Ni‐Catalysis

Autor: Lorena Capdevila, Max T. G. M. Derks, Marc Montilla, Josep M. Luis, Jana Roithová, Xavi Ribas

Publikováno v: ChemistryEurope, Vol 2, Iss 5, Pp n/a-n/a (2024)

Abstract Herein, we describe the trifluoro‐ and difluoroethoxylation of C(sp2)‐H bonds using nickel(II) complexes incorporating a model macrocyclic arene substrate. Due to the coordinative properties of the macrocyclic substrate, we were able to

Externí odkaz: https://doaj.org/article/49d3d1592a34417196263c2ff6285961

Cost-Effective Simulations of Vibrationally-Resolved Absorption Spectra of Fluorophores with Machine-Learning-Based Inhomogeneous Broadening

Autor: Elizaveta F. Petrusevich, Manon H. E. Bousquet, Borys Ośmiałowski, Denis Jacquemin, Josep M. Luis, Robert Zaleśny

Publikováno v: Journal of Chemical Theory and Computation. 19:2304-2315

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c52309a9cac7f506093b634be5f024b9
https://doi.org/10.1021/acs.jctc.2c01285

A new computational tool for interpreting the infrared spectra of molecular complexes

Autor: Alex Iglesias-Reguant, Heribert Reis, Miroslav Medveď, Josep M. Luis, Robert Zaleśny

Publikováno v: Physical Chemistry Chemical Physics. 25:11658-11664

A new computational tool enables associating the changes in IR spectra occurring upon complex formation with individual types of intermolecular interactions (electrostatic, exchange, induction, and dispersion).

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1bee9264db533ba4a91f810596ed890d
https://doi.org/10.1039/d2cp03562f

Characterization of a Ferryl Flip in Electronically Tuned Nonheme Complexes. Consequences in Hydrogen Atom Transfer Reactivity

Autor: Valeria Dantignana, M. Carmen Pérez‐Segura, Pau Besalú‐Sala, Estefanía Delgado‐Pinar, Álvaro Martínez‐Camarena, Joan Serrano‐Plana, Andrea Álvarez‐Núñez, Carmen E. Castillo, Enrique García‐España, Josep M. Luis, Manuel G. Basallote, Miquel Costas, Anna Company

Publikováno v: Dantignana, Valeria Pérez-Segura, M. Carmen Besalú-Sala, Pau Delgado Pinar, Estefanía Martínez Camarena, Álvaro Serrano-Plana, Joan Álvarez-Núñez, Andrea Castillo, Carmen E. Garcia-España Monsonis, Enrique Luis, Josep M. Basallote, Manuel G. Costas, Miquel Company, Anna 2023 Characterization of a Ferryl Flip in Electronically Tuned Nonheme Complexes. Consequences in Hydrogen Atom Transfer Reactivity Angewandte Chemie 62 2 e202211361

Two oxoiron(IV) isomers (R2a and R2b) of general formula [FeIV(O)(RPyNMe3)(CH3CN)]2+ are obtained by reaction of their iron(II) precursor with NBu4IO4. The two isomers differ in the position of the oxo ligand, cis and trans to the pyridine donor. The

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7064abc049c986d3b26810d8301575ef
https://doi.org/10.1002/ange.202211361

A new computational tool for interpreting infrared spectra of molecular complexes

Autor: Alex Iglesias-Reguant, Heribert Reis, Miroslav Medved', Josep M. Luis, Robert Zalesny

The popularity of the Infrared (IR) spectroscopy is due to its high interpretive power. This study presents a new computational tool for analyzing the IR spectra of molecular complexes in terms of intermolecular interaction energy components. In part

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::60ded2687e482bdb7c5587c4e1c159af
https://doi.org/10.26434/chemrxiv-2022-m0sht