| Texto completo | |
| Autor(es): |
Jawaria, Rifat
;
Khalid, Muhammad
;
Munir, Sidra
;
Shafiq, Iqra
;
Barga, Ataualpa Albert Carmo
;
Munawar, Khurram Shahzad
;
Alrashidi, Khalid Abdullah
;
Ahmed, Sarfraz
Número total de Autores: 8
|
| Tipo de documento: | Artigo Científico |
| Fonte: | CHEMISTRYSELECT; v. 10, n. 13, p. 13-pg., 2025-04-01. |
| Resumo | |
In this study, a series of novel 3-ethoxysalicylaldehyde-based thiosemicarbazones (1-4) were synthesized via a condensation reaction between 3-ethoxysalicylaldehyde and substituted thiosemicarbazides in ethanol. The synthesized compounds (1-4) were characterized using various spectroscopic techniques including NMR (H-1 and C-13), UV-Visible, and FT-IR spectroscopy. To explore their electronic properties, DFT and TD-DFT calculations were performed, focusing on nonlinear optical (NLO) properties, frontier molecular orbitals (FMOs), vibrational bands, UV-Vis absorption, and NBO analysis. Global reactivity descriptors showed that compounds 1-4 exhibit appropriate hardness and softness values, contributing to their stability. NBO analysis further revealed that strong hyperconjugations significantly contributed to their molecular stability. Among the compounds, 3 exhibited the narrowest band gap (4.721 eV), the highest softness (0.211 eV(-)(1)), and the lowest hardness (2.360 eV), highlighting its notable electronic properties. A comparative study with urea indicated that all compounds possess higher values of hyperpolarizability than standard urea. The decreasing order observed for the beta total of studied species is found as 3 > 4 > 2 > 1. Among all synthesized compounds, compound 3 exhibited the highest value of beta total (857.582 a.u), indicating its potential as an NLO material. Furthermore, GRDs suggest that the electronic properties of the synthesized compounds particularly compound 3 may contribute in biological field. (AU) | |
| Processo FAPESP: | 15/01491-3 - Estudo teórico das reações de acoplamento-cruzado: catálise homogênea e heterogênea |
| Beneficiário: | Ataualpa Albert Carmo Braga |
| Modalidade de apoio: | Auxílio à Pesquisa - Regular |