ORCID Profile
0000-0002-5623-9833
Current Organisation
Universidade de Franca
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Publisher: Royal Society of Chemistry (RSC)
Date: 2019
DOI: 10.1039/C9DT02307K
Abstract: Guiding the development of new systems with increased cation–π interaction capability.
Publisher: Royal Society of Chemistry (RSC)
Date: 2020
DOI: 10.1039/D0DT03518A
Abstract: The findings reported here reveal the robustness and practical application of EDA-NOCV in rationalizing molecular recognition situations in host–guest systems.
Publisher: American Chemical Society (ACS)
Date: 15-03-2018
Abstract: We have explored and analyzed the physical factors through which noncovalent interactions in anion sensing based on calixarene-type hosts can be tuned, using dispersion-corrected DFT and Kohn-Sham molecular orbital (KS-MO) theory in conjunction with a canonical energy decomposition analysis (EDA). We find that the host-guest interaction can be enhanced through the introduction of strongly electron-withdrawing groups at particular positions of the arene and triazine units in the host molecule as well as by coordination of a metal complex to the arene and triazine rings. Our analyses reveal that the enhanced anion affinity is caused by increasing the electrostatic potential in the heterocalixarene cavities. This insight can be employed to further tune and improve their selectivity for chloride ions.
Publisher: American Chemical Society (ACS)
Date: 25-06-2018
Publisher: Wiley
Date: 06-08-2020
Publisher: American Chemical Society (ACS)
Date: 16-04-2018
Abstract: Molecular iron maidens are a strained type of cyclophane in which a methine hydrogen, by the action of the bridges, is placed closer to the center of an aromatic ring. Such constrained molecular frameworks are in fact a noteworthy synthetic challenge. The present study provides a comprehensible theoretical analysis that elucidates unique structural and energetic aspects of this class of molecules, evaluating, in the light of quantum chemistry, both the influence of the aromatic moiety, from π-basic to π-acid, and the nature of the heteroatoms located at the bridges. Our results not only propose the shortest intramolecular centered C-H···π distance to date, which is supported by calculated
No related grants have been discovered for Renato Parreira.