Article
  • Molecular Structure, Vibrational, Spectral Investigation and Quantum Chemical DFT Calculations of Poly(N-isopropyl acrylamide-co-nbutyl methacrylate)

  • Güzin Pihtili, Seda Hekim*,† , and Mustafa Ersin Pekdemir**

  • Department of Medical Services and Techniques, Munzur University, Tunceli, 62000, Turkey *Department of Physics, Faculty of Science, Firat University, Elazig, 23119, Turkey **Department of Chemistry, Faculty of Science, Firat University, Elazig, 23119, Turkey

  • Poly(N-isopropyl acrylamide-co-nbutyl methacrylate)의 분자구조, 진동, 스펙트럼 조사 및 양자화학 DFT 계산

  • Reproduction, stored in a retrieval system, or transmitted in any form of any part of this publication is permitted only by written permission from the Polymer Society of Korea.

Abstract

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.


Keywords: N-isopropylacrylamide, copolymer, HOMO and LUMO, density functional theory, infrared spectrometer.

  • Polymer(Korea) 폴리머
  • Frequency : Bimonthly(odd)
    ISSN 0379-153X(Print)
    ISSN 2234-8077(Online)
    Abbr. Polym. Korea
  • 2023 Impact Factor : 0.4
  • Indexed in SCIE

This Article

  • 2022; 46(5): 559-565

    Published online Sep 25, 2022

  • 10.7317/pk.2022.46.5.559
  • Received on Apr 5, 2022
  • Revised on Jul 18, 2022
  • Accepted on Jul 20, 2022

Correspondence to

  • Güzin Pihtili, Seda Hekim

  • Department of Medical Services and Techniques, Munzur University, Tunceli, 62000, Turkey

  • E-mail: ssurucu@firat.edu.tr