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• W2556410111 abstract "Aminothiazole organic compounds have diverse biological applications. Herein we report the synthesis of two aminothiazole derivatives: 4-(biphenyl-4-yl)thiazol-2-amine (1) and 4-(2′,4′-difluorobiphenyl-4-yl)thiazol-2-amine (2) via Suzuki-Miyaura cross coupling reaction. The chemical structures of 1 and 2 are confirmed using 1HNMR, 13CNMR, FT-IR, UV–Vis and single crystal x-ray studies. The XRD study reveals that the both solid state structures (1) and (2) are diffused to form poly chain structures due to presence of intra molecular hydrogen bonding (H.B). Furthermore, these compounds were analysed by density functional theory (DFT) at M06-2X/6-311G(d,p), B3LYP/6-31G(d) B3LYP/6-31G(d,p) and B3LYP/6-311G(2d,p) level of theories to obtain optimized geometry, electronic and spectroscopic properties. DFT optimized geometry supports the experimental XRD parameters. Natural bond orbital (NBO) calculation predicted the hyper conjugative interaction and hydrogen bonding in all derivatives. The FT-IR and thermodynamic studies also confirm the presence of hydrogen bonding network in the dimers which agrees well with the XRD results. Moreover, UV–Vis analysis reveals that maximum excitations take place in 1 and 2 due to HOMO → LUMO(98%) and HOMO → LUMO(97%) respectively which show good agreement to experimental data. The first order hyperpolarizability of both molecules is remarkably greater than the value of urea. The global reactivity parameters which are obtained by frontier molecular orbitals disclose that the molecules might be bioactive." @default.
• W2556410111 created "2016-11-30" @default.
• W2556410111 creator A5000170064 @default.
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• W2556410111 date "2017-03-01" @default.
• W2556410111 modified "2023-10-13" @default.
• W2556410111 title "Synthesis, X-ray crystallographic, spectroscopic and computational studies of aminothiazole derivatives" @default.
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• W2556410111 doi "https://doi.org/10.1016/j.molstruc.2016.11.046" @default.
• W2556410111 hasPublicationYear "2017" @default.
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