| Texto completo | |
| Autor(es): |
Haroon, Muhammad
;
Akhtar, Tashfeen
;
Khalid, Muhammad
;
Mehmood, Hasnain
;
Braga, Ataualpa A. C.
;
Alhokbany, Norah
;
Ahmed, Sarfraz
Número total de Autores: 7
|
| Tipo de documento: | Artigo Científico |
| Fonte: | CHEMISTRYSELECT; v. 8, n. 28, p. 12-pg., 2023-07-26. |
| Resumo | |
Different strategies are utilized to design and synthesize remarkable non-linear optical (NLO) materials. Herein, we have synthesized hydrazinylthiazole-4-carbohydrazides based eight derivatives (HZ1-HZ8) by condensation reaction of thiazole-4-carboxylates with hydrazine monohydrate. The structural interpretation of carbohydrazides was carried out with spectroscopic techniques i. e. FT-IR, H-1-NMR, C-13-NMR and HRMS. For the exploration of varied terminal moieties impact, NLO properties of entitled compounds (HZ1-HZ8) were investigated via employing density functional theory (DFT) computations at B3LYP level along with 6-31G(d,p) basis set. Aforementioned functional was utilized to acquire optimized geometries at true minima, non-linear optical (NLO), UV-Visible (UV-Vis), frontier molecular orbital (FMO) and natural bond orbital (NBO) analyses. Moreover, dipole moment (mu), average linear polarizability < a > and first order hyperpolarizability (beta(tot.)) were computed for all the synthesized chromophores (HZ1-HZ8). However, HZ5 displayed the maximum value of beta(tot) (2710.8 a.u.) as compared to all the other investigated compounds. From the discussion, it can be concluded that, this study of hydrazone-based derivatives believed to be a significant contribution for achieving proficient NLO materials. In a nutshell, HZ5 might be contemplated as a highly efficient material for advanced NLO applications owing to its maximum nonlinear optical response. (AU) | |
| Processo FAPESP: | 14/25770-6 - Novas fronteiras em reações de acoplamento cruzado mediadas por paládio: associando catálise enantiosseletiva, ativações C-H, novos materiais e reações em fluxo visando alta eficiência e sustentabilidade em processos sintéticos |
| Beneficiário: | Carlos Roque Duarte Correia |
| Modalidade de apoio: | Auxílio à Pesquisa - Temático |
| 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 |