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.

References
  • 1. Coskun, M.; Temuz, M. M.; Koca, M. Thermal Degradation Behaviour of Poly[(2-hydroxy-3-phenoxy) propyl methacrylate] and Poly[(2-hydroxy-3-tetrahydrofurfuryloxy) propyl methacrylate]. Polym. Degrad. Stab. 2003, 81, 95-102.
  •  
  • 2. Biryan, F.; Pihtili, G. Fabrication of a Novel Acrylate Polymer Bearing Chalcone and Amide Groups and Investigation of its Thermal and Isoconversional Kinetic Analysis. J. Therm. Anal. Calorim. 2020, 139, 3857-3870.
  •  
  • 3. İlboğa, S.; Pekdemir, E.; Coşkun, M. Cloud Point Temperature, Thermal and Dielectrical Behaviors of Thermosensitive Block Copolymers Based N-Isopropylacrylamide. Polymer Science, Series B 2019, 61, 32-41.
  •  
  • 4. Qiu, N.; Li, Y.; Han, S.; Cui, G.; Satoh, T.; Kakuchi, T. et al. Synthesis of Star Poly(N-isopropylacrylamide) with End-group of Zinc-porphyrin via ATRP and Its Photocatalytic Activity Under Visible Light. J. Photochem. Photobiol. A: Chem. 2014, 283, 38-44.
  •  
  • 5. Ankareddi, I.; Brazel, C. S. Synthesis and Characterization of Grafted Thermosensitive Hydrogels for Heating Activated Controlled Release. Int. J. Pharm. 2007, 336, 241-247.
  •  
  • 6. Fujimoto, K.; Iwasaki, C.; Arai, C.; Kuwako, M.; Yasugi, E. Control of Cell Death by the Smart Polymeric Vehicle. Biomacromolecules 2000, 1, 515-518.
  •  
  • 7. Zhang, X.-Z.; Zhuo, R.-X.; Cui, J.-Z.; Zhang, J.-T. A Novel Thermo-responsive Drug Delivery System with Positive Controlled Release. Int. J. Pharm. 2002, 235, 43-50.
  •  
  • 8. Matsuda, T.; Saito, Y.; Shoda, K. Cell Sorting Technique Based on Thermoresponsive Differential Cell Adhesiveness. Biomacromolecules 2007, 8, 2345-2349.
  •  
  • 9. Pennadam, S. S.; Lavigne, M. D.; Dutta, C. F.; Firman, K.; Mernagh, D.; Górecki, D. C. et al. Control of a Multisubunit DNA Motor by a Thermoresponsive Polymer Switch. J. Am. Chem. Soc. 2004, 126, 13208-13209.
  •  
  • 10. Lu, X.; Zhang, L.; Meng, L.; Liu, Y. Synthesis of Poly(N-isopropylacrylamide) by ATRP Using a Fluorescein-based Initiator. Polym. Bull. 2007, 59, 195-206.
  •  
  • 11. Matyjaszewski, K.; Davis, T. P. Handbook of Radical Polymerization; A John Wiley & Sons. Inc.: Hoboken, 2002.
  •  
  • 12. Gencoglu, T.; Eren, T. N.; Lalevee, J.; Avci, D. Photoinitiating Systems Based on Poly(ethylene imine) for Michael Addition and Free Radical Photopolymerization. J. Photochem. Photobiol. A: Chem. 2021, 404, 112959.
  •  
  • 13. Wang, D.; Garra, P.; Lakhdar, S.; Graff, B.; Fouassier, J. P.; Mokbel, H. et al. Charge Transfer Complexes as Dual Thermal and Photochemical Polymerization Initiators for 3D Printing and Composites Synthesis. ACS Appl. Polym. Mater. 2019, 1, 561-570.
  •  
  • 14. Garra, P.; Graff, B.; Morlet-Savary, F.; Dietlin, C.; Becht, J.-M.; Fouassier, J.-P. et al. Charge Transfer Complexes as Pan-scaled Photoinitiating Systems: from 50 μm 3D Printed Polymers at 405 nm to Extremely Deep Photopolymerization (31 cm). Macromol. 2018, 51, 57-70.
  •  
  • 15. Karakurt, T.; Cukurovali, A.; Subasi, N. T.; Onaran, A.; Ece, A.; Eker, S. et al. Experimental and Theoretical Studies on Tautomeric Structures of a Newly Synthesized 2,2′-(hydrazine-1, 2-diylidenebis (propan-1-yl-1-ylidene)) Diphenol. Chem. Phys. Lett. 2018, 693, 132-145.
  •  
  • 16. Karakurt, T.; Cukurovali, A.; Subasi, N. T.; Kani, I. Molecular Structure and Computational Studies on 2-((2-(4-(3-(2,5-dimethylphenyl)-3-methylcyclobutyl) thiazol-2-yl) hydrazono) methyl) Phenol Monomer and Dimer by DFT Calculations. J. Mol. Struct. 2016, 1125, 433-442.
  •  
  • 17. Barim, E.; Akman, F. Synthesis, Characterization and Spectroscopic Investigation of N-(2-acetylbenzofuran-3-yl) Acrylamide Monomer: Molecular Structure, HOMO-LUMO Study, TD-DFT and MEP Analysis. J. Mol. Struct. 2019, 1195, 506-513.
  •  
  • 18. Demir, P.; Akman, F. Molecular Structure, Spectroscopic Characterization, HOMO and LUMO Analysis of PU and PCL Grafted onto PEMA-co-PHEMA with DFT Quantum Chemical Calculations. J. Mol. Struct. 2017, 1134, 404-415.
  •  
  • 19. Evecen, M.; Tanak, H. Quantum Chemical Studies on the Molecular Structure, Spectroscopic and Electronic Properties of (6-Methoxy-2-oxo-2H-chromen-4-yl)-methyl Pyrrolidine-1-carbodithioate. Materials Science-Poland 2016, 34, 886-904.
  •  
  • 20. Evecen, M.; Tanak, H.; Tinmaz, F.; Dege, N.; İlhan, İ. Ö. Experimental (XRD, IR and NMR) and Theoretical Investigations on 1-(2-nitrobenzoyl) 3,5-bis(4-methoxyphenyl)-4, 5-dihydro-1H-pyrazole. J. Mol. Struct. 2016, 1126, 117-126.
  •  
  • 21. Shahab, S.; Sheikhi, M.; Filippovich, L.; Ignatovich, Z.; Muravsky, A.; Alnajjar, R. et al. Optimization, Spectroscopic (FTIR, Excited States, UV/Vis) Studies, FMO, ELF, LOL, QTAIM and NBO Analyses and Electronic Properties of Two New Pyrimidine Derivatives. Chin. J. Struct. Chem. 2019, 38, 1615-1639.
  •  
  • 22. Shahab, S.; Sheikhi, M.; Filippovich, L.; Khaleghian, M.; Dikusar, E.; Yahyaei, H. et al. Spectroscopic Studies (geometry Optimization, E → Z Isomerization, UV/Vis, Excited States, FTIR, HOMO-LUMO, FMO, MEP, NBO, Polarization) and Anisotropy of Thermal and Electrical Conductivity of New Azomethine Dyes in Stretched Polymer Matrix. Silicon. 2018, 10, 2361-2385.
  •  
  • 23. Frisch, M.; Trucks, G.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R. et al. Gaussian 09, Revision d. 01; Gaussian. Inc.: Wallingford, 2009; p 201.
  •  
  • 24. Hohenberg, P.; Kohn, W. Density Functional Theory (DFT). Phys. Rev. 1964, 136, B864.
  •  
  • 25. Jones, R. O.; Gunnarsson, O. The Density Functional Formalism, Its Applications and Prospects. Rev. Mod. Phys. 1989, 61, 689.
  •  
  • 26. Dennington, R.; Keith, T.; Millam, J. GaussView, Version 5; Semichem Inc.: Shawnee Mission, 2009.
  •  
  • 27. Becke, A. D. Density-functional Exchange-energy Approximation with Correct Asymptotic Behavior. Phys. Rev. A 1988, 38, 3098.
  •  
  • 28. Becke, A. D. A New Mixing of Hartree-Fock and Local Density‐functional Theories. J. Chem. Phys. 1993, 98, 1372-1377.
  •  
  • 29. Merrick, J. P.; Moran, D.; Radom, L. An Evaluation of Harmonic Vibrational Frequency Scale Factors. J. Phys. Chem. A 2007, 111, 11683-11700.
  •  
  • 30. Dodds, J. L.; McWeeny, R.; Sadlej, A. J. Self-consistent Perturbation Theory: Generalization for Perturbation-dependent Non-orthogonal Basis Set. Mol. Phys. 1977, 34, 1779-1791.
  •  
  • 31. Acemi A. Polymerization degree of chitosan affects structural and compositional changes in the cell walls, membrane lipids, and proteins in the leaves of Ipomoea purpurea: An FTIR spectroscopy study. Int. J. Biol. Macromol. 2020, 162, 715-722.
  •  
  • 32. Yan, J.; Nie, W.; Zhang, H.; Xiu, Z.; Bao, Q.; Wang, H. et al. Synthesis and Performance Measurement of a Modified Polymer Dust Suppressant. Adv. Powder Technol. 2020, 31, 792-803.
  •  
  • 33. Acikses, A.; Hekim, S.; Oksuz, F. Spectroscopic and Electronic Properties of a Copolymer and Its Metal Complexes: A Theoretical and Experimental Study. Chem. Phys. 2019, 527, 110469.
  •  
  • 34. Da Silva, H. C.; De Almeida, W. B. Theoretical Calculations of 1H NMR Chemical Shifts for Nitrogenated Compounds in Chloroform Solution. Chem. Phys. 2020, 528, 110479.
  •  
  • 35. Abraham, R. J.; Byrne, J. J.; Griffiths, L.; Perez, M. 1H Chemical Shifts in NMR: Part 23, the Effect of Dimethyl Sulphoxide versus Chloroform Solvent on 1H Chemical Shifts. Magn. Reson. Chem. 2006, 44, 491-509.
  •  
  • Polymer(Korea) 폴리머
  • Frequency : Bimonthly(odd)
    ISSN 0379-153X(Print)
    ISSN 2234-8077(Online)
    Abbr. Polym. Korea
  • 2022 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