Experimental and Quantum Chemical Studies of Hydrazone-based Organic Chromophores: Synthesis, Spectroscopic and Nonlinear Optical Properties

Autor(es)

Haroon, Muhammad ; Akhtar, Tashfeen ; Khalid, Muhammad ; Mehmood, Hasnain ; Braga, Ataualpa A. C. ; Alhokbany, Norah ; Ahmed, Sarfraz

• 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
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