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- MakaleAçık Erişim2022Scopus SJRQ4Molecular Structure, Vibrational, Spectral Investigation and Quantum Chemical DFT Calculations of Poly(N-isopropyl acrylamide-co-nbutyl methacrylate)
Pihtili, Güzin; Hekim, Seda; Pekdemir, Mustafa Ersin
A 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.
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İncele - MakaleYalnız künye2021Scopus SJRQ3Study on vibrational spectroscopy, molecular property, UV-VIS, HOMO-LUMO energies and MEP analysis of N-[2-(4-Bromo-benzoyl)-benzofuran-3-yl]-acrylamide monomer by DFT method
Barim, Esra; Akman, Feride
Purpose: This study aimed the synthesis and theoretical/experimental characterization of novel benzofuran-based acrylamide monomer. Design/methodology/approach: Novel N-substituted acrylamide monomer, i.e. N-[2–(4-Bromo-benzoyl)-benzofuran-3-yl]-acrylamide (BBFA), was synthesized by reacting (3-Amino-benzofuran-2-yl)-(4-bromophenyl) methanone with acryloylchloride at 0–5oC. Nuclear magnetic resonance (1H-NMR), infrared (FT-IR) and UV-Visible spectrophotometer were used to elucidate the chemical structure of BBFA. Computational studies were performed using the DFT (B3LYP) method on the basis of 6-31 + G (d, p) using Gaussian 09 W and Gauss View 5.0 package in addition to the VEDA program, gauge-independent atomic orbital (GIAO) and time-dependent density functional theory (TD-DFT) methods. Findings: Molecular geometry and vibration assignments of the BBFA monomer were calculated. The molecular structure of the monomer was examined. Both longest and shortest bonds were determined in the structure. The nucleophilic and electrophilic regions of the monomer were determined. The theoretical spectroscopic data of the monomer were compared with the experimental data; both were consistent with each other. The chemical reactivity of the monomer was also determined. Originality/value: The synthesized BBFA monomer can be evaluated in many areas; from medicine to industry (such as textiles) owing to the presence of various active functional groups. Indeed, acrylamide copolymers are remarkable materials for polymer science and industry. The data produced in this study is original and adds to the scientific community.
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