Quantum simulation on donor and acceptor II calix[4]arene substrate and alkali metal ions: the driven inclusion
Yazarlar (3)
A. Amiri Islamic Azad University, Central Tehran Branch, İran
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, İran
S. Ketabi
Islamic Azad University, Central Tehran Branch, İran
Islamic Azad University, Central Tehran Branch, İran
| Makale Türü | Özgün Makale (ESCI dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Physics and Chemistry of Liquids | ||
| Dergi ISSN | 0031-9104 Wos Dergi Scopus Dergi | ||
| Makale Dili | İngilizce | Basım Tarihi | 08-2007 |
| Cilt / Sayı / Sayfa | 45 / 4 / 425–433 | DOI | 10.1080/00319100500424191 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-34547608975&partnerID=MN8TOARS | ||
| Özet |
| The energetic and structural optimized of a calix[4]arene with and without alkali-metal cations are presented with performance of various quantum chemical methods such as Hartree-Fock, second order Møller-Plesset perturbation theory, and density functional theory. The geometry optimizations have been carried out with the 3-21G (Li+-Cs+) and 3-21G(d,p) (Li+- K+) and the 3-21G basis sets for Cs+ and Rb+. Additional single-point energy ab initio calculations for Li+-K+ were carried out at HF/6-31G, HF/6-31G (d,p), HF/6-311G(d,p) for complexes of Li+ and Na+. The calculations were carried out to analyze the complexation of calix[4]arene with alkali metal cationic species (Li+, Na+, K+, Rb+, and Cs+). Assumption to isolate the effects of the aromatic core and cation-π interactions. Particular emphasis has been on conformational binding selectivity and the structural characterization of the complexes, the smaller cation as Li+ and Na+ has been placed in the lower rim's of the calix[4]arene's cavity. The large cations like K+, Rb+, and Cs+ take placed in upper rim and the endo (inclusive) complexation is driven by cation-π interactions, that reflect a superior interaction with two phenol rings. The endo complexation of Cs+ with calix[4]arene is in agreement with X-ray diffraction data. The binding modes of calixarene-cation systems are studied to involve cooperative effects between cation-π and electrostatic forces. |
| Anahtar Kelimeler |
| Aqueous environments | Bonding | Molecular recognition |
Science Direct
Quantum simulation on donor and acceptor II calix[4]arene substrate and alkali metal ions: the driven inclusion
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 2 |
| Scopus | 5 |