Toxic potential of Poly-hexamethylene biguanide hydrochloride (PHMB): A DFT, AIM and NCI analysis study with solvent effects
Yazarlar (2)
Doç. Dr. Sibel ÇELİK
Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Emine TANIŞ
Kırşehir Ahi Evran Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | COMPUTATIONAL AND THEORETICAL CHEMISTRY (Q3) | ||
| Dergi ISSN | 2210-271X Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Türkçe | Basım Tarihi | 06-2022 |
| Cilt / Sayı / Sayfa | 1212 / 0 / – | DOI | 10.1016/j.comptc.2022.113709 |
| Makale Linki | http://dx.doi.org/10.1016/j.comptc.2022.113709 | ||
| 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 center dot center dot center dot Cl and N-H center dot center dot center dot 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 |
| Poly(hexamethylene biguanide) Hydrochloride | Solvent effect | DFT | Toxic potential | AIM |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| WoS | 23 |