| Texto completo | |
| Autor(es): |
Mehmood, Hasnain
;
Haroon, Muhammad
;
Khalid, Muhammad
;
Akhtar, Tashfeen
;
Barga, Ataualpa Albert Carmo
;
Munawar, Khurram Shahzad
;
Alrashidi, Khalid Abdullah
Número total de Autores: 7
|
| Tipo de documento: | Artigo Científico |
| Fonte: | Journal of Molecular Structure; v. 1325, p. 11-pg., 2024-12-13. |
| Resumo | |
Herein, the carboxylate-based hydrazinylthiazoles (H1-H5) were synthesized and their structures were characterized through various spectroscopic techniques i.e., HRMS, NMR, FT-IR and UV-Visible. Besides synthesis, computational analysis was also performed at the M06/6-311G(d,p) level. Different analyses like frontier molecular orbitals (FMOs), UV-Visible spectral study, density of states (DOS) and transition density matrix (TDM) were done to explore the NLO response of synthesized hydrazinylthiazoles. The energy bandgap computed via FMOs was in decreasing order as H4 (4.487) > H3 (4.451) > H2 (4.442) > H1 (4.438) > H5 (4.415) in eV. Among all the investigated compounds, a larger value (8.087 x 10(-30) esu) of first hyperpolarizability (beta(tot)) was attained by compound (H4). NLO response (beta(tot)) of H1-H5 was calculated to be 20.726, 20.922, 2.758, 21.739, and 5.901 esu times larger as compared to the urea molecule (beta(tot) = 0.372 x 10(-30) esu), respectively. The second hyperpolarizability gamma(tot) value of 1.360 x 10(-34) esu for H5 is observed to be the largest among all synthesized compounds. These results indicated that the synthesized compounds may be utilized as reasonable candidates for NLO materials. (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 |