Ab initio theoretical studies of relative stabilities and IR spectrum of 5-methylcytosine tautomers
Yazarlar (3)
Lida Ghassemzadeh Islamic Azad University, Science And Research Branch, İran
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
Karim Zare Islamic Azad University, Science And Research Branch, İran
| Makale Türü |
Özgün Makale
(ESCI dergilerinde yayınlanan tam makale)
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| Dergi Adı | Journal of Chemical Research Part S | ||
| Dergi ISSN | 0308-2342 | ||
| Makale Dili | İngilizce | Basım Tarihi | 04-2003 |
| Cilt / Sayı / Sayfa | 0 / 4 / 195–199 | DOI | 10.3184/030823403103173705 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-0042734750&partnerID=MN8TOARS | ||
| Özet |
| The structure and relative energies of the tautomers of 5-methylcytosine in the gasphase and in different solvents are predicted using MP2 and density functional theory methods. The order of stability for these tautomers is C3>C1>C2>C4>C5>C6 calculated by MP2 and C1>C3>C2>C4>C5>C6 calculated by the B3LYP method. Relative energy calculations are performed in wide range of solvent dielectrics and in all solvents the oxo-amino C1 is predicted as the most stable tautomer. The infrared spectra of two dominant tautomers are calculated in the gas phase using HF and density functional theory. Good agreement between calculated (DFT) and experimental harmonic vibrational frequencies is found. |
| Anahtar Kelimeler |
| 5-methylcytosine tautomers | Physico-chemical properties |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 7 |
| Scopus | 24 |