| Yazarlar |
Sibel ÇELİK
Türkiye |
Emine TANIŞ
Kırşehir Ahi Evran Üniversitesi, Türkiye |
| Özet |
| In the current study, the toxic material Poly-hexamethylene biguanide hydrochloride (PHMB) has been characterized by UV–Visible and infrared spectroscopy in different solvent environments. The nature of the molecular interactions between solvent molecules and PHMB via hydrogen bonds has been investigated using the Atoms in Molecules (AIM) and non-covalent reduced density gradient (NC-RDG) analyses. Intermolecular interactions are further supported by the Natural Bond Orbital (NBO) analysis, which was carried out to provide information about the delocalization of charge and energy density of the atoms. The O–H···Cl and N–H···Cl hydrogen bond types of interaction in solvent complexes have indicated weak hydrogen bonds. Moreover, we studied the endocrine disrupting potential of PHMB by using VirtualToxLab technology. |
| Anahtar Kelimeler |
| AIM | DFT | Poly(hexamethylene biguanide) Hydrochloride | Solvent effect | Toxic potential |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | Computational and Theoretical Chemistry |
| Dergi ISSN | 2210-271X |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Dergi Grubu | Q4 |
| Makale Dili | Türkçe |
| Basım Tarihi | 01-2022 |
| Cilt No | 1212 |
| Sayı | 1 |
| Doi Numarası | 10.1016/j.comptc.2022.113709 |
| Makale Linki | http://dx.doi.org/10.1016/j.comptc.2022.113709 |
| Atıf Sayıları | |
| SCOPUS | 16 |
| Google Scholar | 19 |
