4-(2-Methoxy-4-(prop-1-enyl)phenoxy)phthalonitrile; synthesis, characterization, Hirshfeld surface analysis and chemical activity studies

ERSANLI C. C., Kantar G., DEMİRCİOĞLU Z., Sasmaz S.

MOLECULAR CRYSTALS AND LIQUID CRYSTALS, vol.667, no.1, pp.88-111, 2018 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 667 Issue: 1
  • Publication Date: 2018
  • Doi Number: 10.1080/15421406.2018.1528417
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.88-111
  • Keywords: XRD, Hirshfeld Surface Analysis, Chemical Activity, FT-IR and NMR Spectroscopy, MOLECULAR-STRUCTURE, CRYSTAL-STRUCTURE, PHTHALOCYANINES, NMR, DFT, IR
  • Recep Tayyip Erdoğan University Affiliated: Yes


This work deals with experimental and theoretical study of the 4-(2-methoxy-4-(prop-1-enyl)phenoxy)phthalonitrile (MPPP). The MPPP was synthesized and characterized by FT-IR and NMR, and X-ray single-crystal determination. Hirshfeld surface analysis revealed the nature of intermolecular contacts, the fingerprint plots and molecular surface contours provided the information about the percentage contribution and bond interactions. The structural data of the molecule in the ground state was calculated using the DFT employing B3LYP/6-311++G(d,p) basis set. The energetic behavior of the organic dye sensitizer MPPP in solvent media was examined. In addition, chemical activity, NLO, net charges by MPA & NPA, MEP and Fukui function analysis were investigated. Based on vibrational analysis, the thermodynamic properties were calculated at different temperatures and corresponding relations between the properties and temperature were obtained.