Exploration of electronic and non-linear optical properties of novel 4-Aryl-2-methylpyridine based compounds synthesized via high-yielding Pd(0) catalysed reaction

New aryl substituted pyridine compounds: 4-([1,1 ' -biphenyl]-4-yl)-2-methylpyridine (PMP), 4-(2,4-difluorophenyl)-2-methylpyridine (FMP), 4-(2,4-dichlorophenyl)-2-methylpyridine (CMP) and 4-(4-(tert- butyl)phenyl)-2-methylpyridine (BMP) were synthesized through Suzuki-miyaura cross coupling reac-tion for the first time. In order to under the structures of PMP-BMP, various spectroscopic techniques such as 1 H NMR, 13 C NMR, FT-IR and UV-visible were employed. Besides this, quantum chemical calcu-lations were also performed at M06 level with 6-311G(d,p) basis set to examine their non-linear optical (NLO) properties by executing several activities via density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The UV-visible examination disclosed that each compound showed red-shifted behavior and the highest wavelength was observed in PMP (284.352 nm). Global reactivity parameters disclosed the greater global softness and lower hardness values for synthesized comounds which indicated the greater charge transference (CT) among PMP-BMP. Correspondingly, the maximum values of (alpha), beta tot and gamma tot were noticed in PMP as 4.135 x10 -23, 1.793 x10 -29 and 1.460 x10 -34 e.s.u., re-spectively. This promising non-linear optical (NLO) response disclosed that the investigated compounds can be utilized as efficient photonic materials.(c) 2022 Elsevier B.V. All rights reserved.