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oai:munzur-rdlopen.rawdatalibrary.net:munzur/23762026-10-28T15:29:43Zopenairedrivercom_munzur_1col_munzur_2

Molecular Structure, Vibrational, Spectral Investigation and Quantum Chemical DFT Calculations of Poly(N-isopropyl acrylamide-co-nbutyl methacrylate)Pihtili, GüzinHekim, SedaPekdemir, Mustafa Ersincopolymerdensity functional theoryHOMO and LUMOinfrared spectrometerN-isopropylacrylamideA new copolymer poly(N-isopropylacrylamide-co-nbutylmethacrylate) was synthesized by free radical solution polymerization process using 2,2′-Azobis(2-methylpropionitrile) as an initiator in 1,4-dioxane at 70 °C. The structure of the copolymer was characterized by Fourier Transform Infrared Spectrometer (FTIR), the proton nuclear magnetic resonance (1H NMR), and the ultraviolet-visible spectroscopy (UV-vis) method. Theoretically, density functional theory (DFT) (B3LYP) was utilized to identify the molecular geometry and then examine the vibrational frequencies and electrical characteristics of this molecule, with the 6-31G basis set in the ground state. In dichloromethane solution, UV-vis spectra of the molecule were calculated using the Time-Dependent DFT method. 1H NMR chemical shifts have been calculated with GIAO approximation, and the calculated results show good agreement with experimental chemical shifts.Polymer Society of Korea2022Articlehttps://rdlopen.rawdatalibrary.net/r/munzur/2376https://doi.org/10.7317/pk.2022.46.5.5590379-153XenPolymer (Korea)info:eu-repo/semantics/openAccessinfo:eu-repo/semantics/articlehttps://munzur-rdlopen.rawdatalibrary.net/tr/items/munzur/2376