| Texto completo | |
| Autor(es): |
Garavito, David Oliveros
;
Pastrana-Davila, Andrea
;
Ellena, Javier
;
Santiago, Pedro H. O.
;
Rojas, Oscar
;
Pentlehner, Dominik
;
Illicachi, Luis A.
;
D'vries, Richard
Número total de Autores: 8
|
| Tipo de documento: | Artigo Científico |
| Fonte: | Journal of Molecular Structure; v. 1357, p. 8-pg., 2026-04-15. |
| Resumo | |
This work presents the synthesis, spectroscopic characterization, and structural analysis of N'-((1Z,2E)-1,3diphenylallylidene)-2-hydroxybenzohydrazide (DAHH). Comprehensive spectroscopic characterization was performed using 1H and 13C NMR, MS, FT-IR, and optical spectroscopy. Single crystal X-ray diffraction analysis shows that the new benzohydrazide derivative crystallizes in the monoclinic space group P21/c with one molecule per asymmetric unit and general formula C22H18N2O2. The structural data enabled supramolecular analysis, showing that crystalline packing is formed by N-H center dot center dot center dot O and O-H center dot center dot center dot O hydrogen interactions. It also features weak T-shape C-H center dot center dot center dot pi (edge-to-face) and C=C center dot center dot center dot pi interactions. These results were corroborated and quantified using Hirshfeld surface and fingerprint plot analysis. The most abundant interaction is H center dot center dot center dot H dispersion (50.2%), followed by C center dot center dot center dot H (28%) and O center dot center dot center dot H (10.1%). Lattice energies and energy frameworks for the DAHH compound were also calculated. Finally, the luminescence properties of DAHH were studied. (AU) | |
| Processo FAPESP: | 17/15850-0 - Difração de raios X como ferramenta no desenvolvimento de potenciais fármacos |
| Beneficiário: | Eduardo Ernesto Castellano |
| Modalidade de apoio: | Auxílio à Pesquisa - Temático |