Theoretical investigation of the interaction of cytosine and its tautomers with alkali metals
Yazarlar (3)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
Reza Ghiasi
Islamic Azad University, İran
Islamic Azad University, İran
Anita Abedi Islamic Azad University, North Tehran Branch, İran
| Makale Türü | Özgün Makale (ESCI dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Russian Journal of Inorganic Chemistry | ||
| Dergi ISSN | 0036-0236 Wos Dergi Scopus Dergi | ||
| Makale Dili | İngilizce | Basım Tarihi | 03-2005 |
| Cilt / Sayı / Sayfa | 50 / 3 / 382–388 | DOI | – |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-17144368717&partnerID=MN8TOARS | ||
| Özet |
| Quantum chemistry calculations have been applied in order to explore the interaction of alkali metals with cytosine and its tautomers. The optimized geometries, harmonic vibrational frequencies, and the energies of cytosine, metallated cytosine, and its tautomers have been calculated. The calculations show that metallated cytosine is more stable than nonmetallated cytosine. The metallated cytosine through C(3) (C(1)) is most structured. NBO calculations have shown that, after metallation, the basicity of N(2) in C(2) and C(3) increases rather than nonmetallated cytosine. Calculation of the stretching vibrations shows that, after metallation, the frequency shift, Δv(OH), of the v stretching vibrations of O-H in C(2) and C(3) is related to the atomic number of the metal. Copyright © 2005 by Majid Monajjemi, Reza Ghiasi, Anita Abedi. |
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