Abstract
Currently, we synthesized N-benzylated thiazole-based derivatives (2a-2 g), and then structural confirmation was done through various spectroscopic techniques: IR, UV-Visible, 1H and 13C NMR. In addition to the synthesis, computational analysis was performed at the MPW1PW91/6–311 G (d,p) functional to investigate the NLO properties. Therefore, various analyses, such as natural bond orbital (NBO), frontier molecular orbital (FMO), transition density matrix (TDM), density of states (DOS), and nonlinear optical (NLO) properties were accomplished. The result obtained by computing the energy band gap through FMOs showed a descending order as follows: 2e (4.341 eV) >2d (4.339 eV) >2 f (4.308 eV) >2c (4.296 eV) >2 g (4.293 eV) >2b (3.702 eV) >2a (3.663 eV). The findings of UV-Vis revealed that among all the synthesized compounds, the 2a compound exhibited the highest bathochromic shift (404.6 nm). Global reactivity parameters, describing the stability and hardness of the novel compounds, were determined by estimating energy values of FMOs. The utilization of NBOs aided in investigating the hyper conjugative interactions, stability, and the electron-transfer mechanism. Among all synthesized compounds, 2b demonstrated highest linear polarizability <a>, first (βtotal) and second hyperpolarizability (γtotal) with values at 4.94 × 10−23, 59.87×10−30 and 2.294×10−34esu, respectively. The above findings reveal that these novel synthesized N-benzylated thiazole-based chromophores could be employed as effective NLO materials.
Published Version
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