Experimental and theoretical comparison of the vibrational and NMR spectra of novel 6-6’-(1E-1’E)-(Propane-1,3Diylbis (Azanylyidene)) Bis (Phenylmethylylidene)) Bis (3-Octyloxy) Phenol), NBO and molecular docking studies
Yazarlar (4)
Prof. Dr. Sedat Gümüş Okan Üniversitesi, Türkiye
Huriye Guner
Dr. Öğr. Üyesi Seher MERAL Sinop Üniversitesi, Türkiye
Prof. Dr. Ayşen Alaman Ağar Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | JOURNAL OF MOLECULAR STRUCTURE (Q2) | ||
| Dergi ISSN | 0022-2860 Dergi Bilgileri (2024) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Türkçe | Basım Tarihi | 03-2024 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-03-2024 |
| Cilt / Sayı / Sayfa | 1299 / 0 / 136949–0 | DOI | 10.1016/j.molstruc.2023.136949 |
| Makale Linki | https://doi.org/10.1016/j.molstruc.2023.136949 | ||
| UAK Araştırma Alanları |
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| Özet |
| The characterization study of the synthesized novel compound 6-6’-(1E-1’E)-(Propane-1,3Diylbis(Azanylyidene))Bis(Phenylmethylylidene))Bis(3-Octyloxy)Phenol) (C45H58N2O4) was done by FT-IR, Raman and NMR spectra. Vibrational analysis was realized with normal coordinate treatment, and vibrational modes were assigned in the mid-IR region. The 13C and 1H -NMR spectra of the title compound were measured in DMSO and chloroform, and the corresponding chemical shifts were calculated in the different basis sets (6-31++G(d,p), 6-311G(2d,p), 6-311++G(2d,p), TZVPP) of DFT-B3LYP with continuum models. The vibrational and NMR spectroscopies show that the existence of the intramolecular resonance-assisted hydrogen bonds(O-H...N) results in the redshift of OH vibrational modes and its high proton chemical shifts (ca. 16 ppm), as confirmed by X-ray crystal structure and NRT studies.13C NMR … |
| Anahtar Kelimeler |
| Schiff base | FT-IR | FT-Raman | NMR | NBO | Molecular docking |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 5 |
| Google Scholar | 8 |