Experimental and DFT studies of solvent effects on molecular structure and physical properties of Dipyridylamine pyridine based ligand
Yazarlar (3)
Mustafa Tuğfan Bilkan Çankırı Karatekin Üniversitesi, Türkiye
Prof. Dr. Onur ŞAHİN Sinop Üniversitesi, Türkiye
Şenay Yurdakul
Gazi Üniversitesi, Türkiye
Gazi Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure (Q3) | ||
| Dergi ISSN | 0022-2860 Dergi Bilgileri (2017) | ||
| Dergi Tarandığı Indeksler | SCI | ||
| Makale Dili | İngilizce | Basım Tarihi | 04-2017 |
| Cilt / Sayı / Sayfa | 1133 / 1 / 580–590 | DOI | 10.1016/j.molstruc.2016.11.078 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S0022286016312650 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| The solvent effects on molecular structure, electronic, vibrational and thermochemical properties of 2,2′-Dipyridylamine were investigated by using experimental and theoretical methods. 2,2′-Dipyridylamine molecule was selected for this study intentionally because it has two pyridyl rings connected by amine bridge. This allows to change the stable equilibrium geometry, even the slightest effects. Dichloromethane was chosen as solvent. The reason for this selection is to examine whether the chlorine atoms make hydrogen bonds with the ligand atoms. For this purpose, firstly 2,2′-Dipyridylamine solution was prepared and characterized by FT-IR and FT-Raman spectroscopy. Secondly, crystal structure of 2,2′-Dipyridylamine was obtained to compare with the calculated geometric parameters. The crystal structure was analyzed by Single Crystal X-Ray diffraction methods. Density Functional Theory calculations … |
| Anahtar Kelimeler |
| DFT | HOMO-LUMO energies | Hydrogen bonds | Solvent effect | Thermochemistry | Vibrational spectra |
Science Direct
Experimental and DFT studies of solvent effects on molecular structure and physical properties of Dipyridylamine pyridine based ligand
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 13 |
| Scopus | 13 |
| Google Scholar | 18 |