Adsorption Behavior of Phenyl‐Substituted Cyclopropanecarboxylic Acid on Al and Cu Surfaces: A Combined Experimental and First‐Principles Study
Yazarlar (3)
Prof. Dr. Tuncay KARAKURT Kırşehir Ahi Evran Üniversitesi, Türkiye
Alaaddin Çukurovalı
Firat Üniversitesi Tip Fakültesi, Türkiye
Firat Üniversitesi Tip Fakültesi, Türkiye
İbrahim Yılmaz Bolu Abant İzzet Baysal Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
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| Dergi Adı | International Journal of Quantum Chemistry (Q2) | ||
| Dergi ISSN | 0020-7608 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Türkçe | Basım Tarihi | 07-2025 |
| Kabul Tarihi | 12-04-2026 | Yayınlanma Tarihi | – |
| Cilt / Sayı / Sayfa | 125 / 14 / – | DOI | 10.1002/qua.70080 |
| Makale Linki | https://doi.org/10.1002/qua.70080 | ||
| Özet |
| The molecular structure of phenyl‐substituted cyclopropanecarboxylic acid (PSCCA, C12H14O2; 3‐methyl‐3‐phenylcyclobutane‐1‐carboxylic acid) was determined using nuclear magnetic resonance (NMR), infrared spectroscopy (IR), and X‐ray crystallography techniques. Following structural confirmation, its molecular geometry was optimized at the Density Functional Theory (DFT) level. The van der Waals interactions were accurately accounted for using the DFT‐D3 method in the CP2K program. Understanding the adsorption behavior of organic molecules on metal surfaces is of great significance for applications in catalysis, sensor design, surface functionalization, and corrosion prevention. In this context, the adsorption properties of the PSCCA molecule on Al and Cu surfaces were investigated in detail using DFT‐based CP2K calculations. By optimizing different adsorption configurations, the binding … |
| Anahtar Kelimeler |
| adsorption | CP2K | density functional theory (DFT) | Gaussian | IR | metal surfaces | NMR | organic molecules | phenyl-substituted Cyclopropanecarboxylic acid | X-ray crystallography |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 1 |
| Scopus | 1 |
| Web of Science | 1 |