Quantum chemical studies on solvent effects, ligand–water complexes and dimer structure of 2,2ʹ-dipyridylamine
Yazarlar (1)
Prof. Dr. Mustafa Tuğfan BİLKAN
Çankiri Karatekin Üniversitesi, Türkiye
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale |
| Dergi Adı | Physics and Chemistry of Liquids |
| Dergi ISSN | 0031-9104 Wos Dergi Scopus Dergi |
| Dergi Tarandığı Indeksler | SCI |
| Dergi Grubu | Q4 |
| Makale Dili | İngilizce |
| Basım Tarihi | 02-2018 |
| Cilt No | 57 |
| Sayı | 1 |
| Sayfalar | 100 / 116 |
| DOI Numarası | 10.1080/00319104.2018.1423564 |
| Makale Linki | https://www.tandfonline.com/doi/full/10.1080/00319104.2018.1423564 |
| Özet |
| In this work, optimised structures, structural and spectroscopic properties of 2,2ʹ-dipyridylamine (DPA) in solvent media have been investigated. Conformational structures of DPA were determined and relative population distributions of the conformations were obtained. Vibrational modes were calculated for each environment and they were compared with the experimental values. The effects of the changing solvent environments on the molecular structures were investigated and hydrogen bonded complex structures that DPA could form with water molecules were studied. As a result of this study, the effects of solvent environments on the molecular structure of DPA have been determined. Chemical reactivities of DPA which have not been studied previously have been determined. When the solid phase infrared spectrum of pure DPA was examined, it was seen that N-H stretching mode was observed at 3250 cm−1. Since it will mean that there is bonded N-H in the structure, the dimer structure of DPA has been investigated. |
| Anahtar Kelimeler |
| 2ʹ-dipyridylamine | chemical reactivity | density functional theory | hydrogen bonds | solvent effects | water–ligand complexes |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| WoS | 6 |
| SCOPUS | 7 |
| Google Scholar | 11 |