Computational study of the supramolecular complexation of azocompounds with cucurbit[7]uril: effects on the production and release of free radicals (vol 30, 337,2024)

Forero-Girón, AC; Gutiérrez-Oliva, S; Lopez-Alarcon, C; Herrera B.; Aliaga M.E.

Abstract

The original version of this article unfortunately contained a mistake. The photos for Figures 5 and 6 have been switched around. The incorrect Figure 5 appears below: Fig. 5 |Δμ| (green, orange), Δη (blue,glod) and Δω (purple,red) values of the formation of azocompound@CB[7] complexes in the gas phase and using continuum solvent effects (A and B, respectively). All energy values are depicted in Hartree The correct Figure 5 appears below: Fig. 5 |Δμ| (green, orange), Δη (blue,glod) and Δω (purple,red) values of the formation of azocompound@CB[7] complexes in the gas phase and using continuum solvent effects (A and B, respectively). All energy values are depicted in Hartree The incorrect Figure 6 appears below: Fig. 6 Chemical structure and non-covalent interactions of the charged complexes produced between radicals of azocompounds (R•) and CB[7] (2R•-azocompound@ CB[7]). All hydrogens attached to carbon were hidden to obtain a better picture. A, B, C, and D correspond to 2R•-V22@ CB[7], 2R•-AAPH@CB[7], 2R•- ABIP@CB[7], and 2R•-ABCVA@CB[7] complexes, respectively The correct Figure 6 appears below: Fig. 6 Chemical structure and non-covalent interactions of the charged complexes produced between radicals of azocompounds (R•) and CB[7] (2R•-azocompound@ CB[7]). All hydrogens attached to carbon were hidden to obtain a better picture. A, B, C, and D correspond to 2R•-V22@ CB[7], 2R•-AAPH@CB[7], 2R•- ABIP@CB[7], and 2R•-ABCVA@CB[7] complexes, respectively The original article has been corrected.

Más información

Título según WOS: Computational study of the supramolecular complexation of azocompounds with cucurbit[7]uril: effects on the production and release of free radicals (vol 30, 337,2024)
Título según SCOPUS: Correction to: Computational study of the supramolecular complexation of azocompounds with cucurbit[7]uril: effects on the production and release of free radicals (Journal of Molecular Modeling, (2024), 30, 10, (337), 10.1007/s00894-024-06132-7)
Título de la Revista: Journal of Molecular Modeling
Volumen: 30
Número: 12
Editorial: Springer
Fecha de publicación: 2024
Idioma: English
DOI:

10.1007/s00894-024-06203-9

Notas: ISI, SCOPUS