Bond energies and phosphate-coordination of magnesium hydrate to pyrimidine nucleotide 5′-monophosphates (CMP, UMP, dTMP) and NMR shielding tensors
Yazarlar (6)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
R. Sayyadia Islamic Azad University, Science And Research Branch, İran
G. Ghasemi Islamic Azad University, Science And Research Branch, İran
Kh Lalateh Islamic Azad University, Science And Research Branch, İran
A. Nouria Islamic Azad University, Science And Research Branch, İran
F. Naderi
Islamic Azad University, Science And Research Branch, İran
Islamic Azad University, Science And Research Branch, İran
| Makale Türü |
Özgün Makale
(ESCI dergilerinde yayınlanan tam makale)
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| Dergi Adı | Main Group Metal Chemistry | ||
| Dergi ISSN | 0792-1241 Wos Dergi Scopus Dergi | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2005 |
| Cilt / Sayı / Sayfa | 28 / 5 / 247–263 | DOI | 10.1515/MGMC.2005.28.5.247 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-32644443816&partnerID=MN8TOARS | ||
| Özet |
| The structure of model magnesium hydrate pyrimidine nucleotides (CMP, UMP, dTMP) adducts has been studied at the Hartree-Fock level and by using LANL2DZ basis set for magnesium and 6-31g* basis set for other atoms. The basis set superposition error (BSSE) begins to converge for used Method/basis set. A natural bond orbital calculation was carried out at the Hartree-Fock level and 6-31g* basis set of theory to determined donor-acceptor (bonding-antibonding) interactions. The gauge-invariant atomic orbital (GIAO) method and the continuous-set-of-gauge-transformation (CSGT) procedure were employed to calculate isotropic atomic shielding of the nucleotides and magnesium hydrate-pyrimidine nucleotides by using density functional theory at the B3LYP/6-31g** and HF/6-31g** level. |
| Anahtar Kelimeler |
| Ab initio Calculation | Magnesium Complexes | NMR shielding Tensor | Nucleotide 5′- Monophosphates |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 2 |
| Scopus | 7 |