New Syntheses of 4NPMA Homopolymer and Its Copolymer with Limonene: Experimental Analysis and Density Functional Theory Study

Nevin Çankaya C., Taniş E., Sapan P. G.

Russian Journal of Physical Chemistry A, vol.95, no.1, pp.139-153, 2021 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 95 Issue: 1
  • Publication Date: 2021
  • Doi Number: 10.1134/s0036024421010052
  • Journal Name: Russian Journal of Physical Chemistry A
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Aquatic Science & Fisheries Abstracts (ASFA), Compendex
  • Page Numbers: pp.139-153
  • Keywords: 4NPMA-co-LIM, density functional theory (DFT), frontier orbital analysis, MEP, poly(4NPMA)
  • Uşak University Affiliated: Yes

Abstract

Abstract: The N-(4-nitrophenyl)methacrylamide homopolymer (poly(4NPMA)) and copolymer of limonene with N-(4-nitrophenyl)methacrylamide (4NPMA-co-LIM) have been synthesized and characterized by FT-IR and NMR spectroscopic methods. The spectroscopic properties of poly(4NPMA) and 4NPMA-co-LIM were predicted using Density Functional Theory (DFT) calculations. The results have been compared with observed values, and they match with each other. Frontier orbital analysis (FMOs), global reactivity descriptors, MEP as well as Mulliken atomic charge were calculated with same method for poly(4NPMA) and 4NPMA-co-LIM. The physical properties of homopolymer of NPMA and its copolymer with D-Limonene were compared and evaluated. Thermal stabilities of homo and copolymer were investigated.