4-(2-Methoxy-4-(prop-1-enyl)phenoxy)phthalonitrile; Synthesis, Characterization, Hirshfeld Surface Analysis and Chemical Activity Studies
Yazarlar (4)
Prof. Dr. Cem Cüneyt ERSANLI Sinop Üniversitesi, Türkiye
Dr. Öğr. Üyesi Günay Kaya Kantar Recep Tayyip Erdoğan Üniversitesi, Türkiye
Doç. Dr. Zeynep KELEŞOĞLU Sinop Üniversitesi, Türkiye
Prof. Dr. Selami Şaşmaz Recep Tayyip Erdoğan Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Molecular Crystals and Liquid Crystals (Q3) | ||
| Dergi ISSN | 1542-1406 Dergi Bilgileri (2018) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Ingilizce | Basım Tarihi | 04-2018 |
| Cilt / Sayı / Sayfa | 667 / 1 / 88–111 | DOI | 10.1080/15421406.2018.1528417 |
| Makale Linki | http://dx.doi.org/10.1080/15421406.2018.1528417 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| 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 … |
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BM Sürdürülebilir Kalkınma Amaçları
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| Google Scholar | 7 |