Synthesis, crystal structure, computational chemistry studies and Hirshfeld surface analysis of two Schiff bases, (E)-2-[(4-bromo-2-methylphenylimino)methyl]-4-methylphenol and (E)-2-[(4-bromo-2-methylphenylimino)methyl]-6-methylphenol
Yazarlar (4)
Doç. Dr. Zeynep KELEŞOĞLU Sinop Üniversitesi, Türkiye
Prof. Dr. Çiğdem ALBAYRAK KAŞTAŞ Sinop Üniversitesi, Türkiye
Prof. Dr. Gökhan Kaştaş Samsun Üniversitesi, Türkiye
Prof. Dr. Cem Cüneyt ERSANLI Sinop 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 (2021) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Türkçe | Basım Tarihi | 01-2021 |
| Cilt / Sayı / Sayfa | 723 / 1 / 45–61 | DOI | 10.1080/15421406.2020.1871178 |
| Makale Linki | http://dx.doi.org/10.1080/15421406.2020.1871178 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| In this study, two Schiff bases, (E)-2-[(4-bromo-2-methylphenylimino)methyl]-4-methylphenol (I) and (E)-2-[(4-bromo-2-methylphenylimino)methyl]-6-methylphenol (II) are synthesized and characterized by XRD and UV–Vis spectroscopy. The presence of various intermolecular interactions and 2 D-fingerprint regions are well supported by the Hirshfeld surface analysis. Also experimental optical energy band and gap studies are discussed. All theoretical computations (NBO, FMOs, MEP, NP, MP, FF) were calculated by Density Functional Theory (DFT) at B3LYP level by using 6-311 G(d,p) basis set. The interactions between the title molecules and DNA bases were investigated by using the ECT (electrophilicity-based charge transfer) method. |
| Anahtar Kelimeler |
BM Sürdürülebilir Kalkınma Amaçları
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| Google Scholar | 12 |