Interaction between threonine and cadmium cation in [Cd(Thr) n ]2+ (n = 1–3) complexes: density functional calculations
Yazarlar (3)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
M. T. Baie
Islamic Azad University, İran
Islamic Azad University, İran
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Qom Branch, İran
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Russian Chemical Bulletin (Q3) | ||
| Dergi ISSN | 1066-5285 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 05-2010 |
| Cilt / Sayı / Sayfa | 59 / 5 / 886–889 | DOI | 10.1007/s11172-010-0181-5 |
| Makale Linki | http://dx.doi.org/10.1007/s11172-010-0181-5 | ||
| UAK Araştırma Alanları |
Fiziksel Kimya
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| Özet |
| Structures corresponding to energy minima and the binding of cadmium cation to threo- nine (Thr) in model systems [Cd(Thr)n]2+ (n = 1–3) were studied theoretically. Quantum chemical computations were performed within the framework of the density functional theory using the B3LYP, BLYP, and P functionals. In the optimized structures of the complexes [CdThr]2+ and [Cd(Thr)2]2+, threonine acts as a bidentate ligand and cadmium binds to oxygen atoms of carbonyl and hydroxyl groups with the formation of one and two six-mem- bered rings, respectively. In the complex [Cd(Thr)3]2+, cadmium binds to three nitrogen atoms and three oxygen atoms of carbonyl groups in three Thr molecules to form three five-mem- bered rings. |
| Anahtar Kelimeler |
| cadmium | cation | density functional theory | quantum chemical calculations | threonine |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 53 |
| Scopus | 91 |
| Google Scholar | 77 |