| Yazarlar (4) |
Doç. Dr. Özlem GÜNDOĞDU AYTAÇ
Kırşehir Ahi Evran Üniversitesi, Türkiye |
Abdurrahman Atalay
Türkiye |
|
Ebrar Nur Özkan
|
Dr. Öğr. Üyesi Sertan AYTAÇ
Kırşehir Ahi Evran Üniversitesi, Türkiye |
| Özet |
| The compound 1-(piperazin-1-yl)-2-(thiophen-2-yl) ethan-1-one (PT) was comprehensively investigated through computational and molecular docking approaches to evaluate its structural, electronic, and pharmacological properties. Density functional theory (DFT) calculations at the B3LYP/cc-pVDZ level were employed to optimize molecular geometry and analyze electronic descriptors, including frontier molecular orbitals (FMOs), global reactivity parameters, and dipole moments in both gas and solvent phases. PT demonstrated moderate chemical stability, high nucleophilicity, and low electrophilicity, suggesting potential for biological activity. Non-linear optical (NLO) properties and UV-spectra computed via time-dependent DFT (TD-DFT) revealed strong solvent dependence and enhanced polarizability, particularly in polar environments. Molecular electrostatic potential (MEP), electron localization function (ELF … |
| Anahtar Kelimeler |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale |
| Dergi Adı | Structural Chemistry |
| Dergi ISSN | 1040-0400 Wos Dergi Scopus Dergi |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Dergi Grubu | Q2 |
| Makale Dili | İngilizce |
| Basım Tarihi | 07-2025 |
| Doi Numarası | 10.1007/s11224-025-02555-x |
| Makale Linki | https://doi.org/10.1007/s11224-025-02555-x |
| Atıf Sayıları | |
| Google Scholar | 1 |
