4-(2-Methoxy-4-(prop-1-enyl)phenoxy)phthalonitrile; synthesis, characterization, Hirshfeld surface analysis and chemical activity studies. (24th May 2018)

• Record Type: Journal Article
• Authors: Ersanli, Cem Cüneyt; Kaya Kantar, Günay; Demircioğlu, Zeynep; Şaşmaz, Selami
• Is Part Of: Molecular crystals and liquid crystals. Volume 667(2018)
• Page Start: 88
• Page End: 111
• Publication Date: 2018-05-24
• Subjects: XRD -- Hirshfeld Surface Analysis -- Chemical Activity -- FT-IR and NMR Spectroscopy; Molecular crystals -- Periodicals; Liquid crystals -- Periodicals; Liquid crystals; Molecular crystals; Periodicals; 548
• DOI: 10.1080/15421406.2018.1528417
• Languages: English
• ISSNs: 1542-1406

Abstract

Abstract: 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.