NQR and NMR study of hydrogen bonding interactions in anhydrous and monohydrated guanine cluster model: A computational study
Yazarlar (4)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
B. Honarparvar
Islamic Azad University, Science And Research Branch, İran
Islamic Azad University, Science And Research Branch, İran
S. M. Nasseri Islamic Azad University, Science And Research Branch, İran
M. Khaleghian Islamic Azad University, Science And Research Branch, İran
| Makale Türü | Özgün Makale (ESCI dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Structural Chemistry | ||
| Dergi ISSN | 0022-4766 Wos Dergi Scopus Dergi | ||
| Makale Dili | İngilizce | Basım Tarihi | 02-2009 |
| Cilt / Sayı / Sayfa | 50 / 1 / 67–77 | DOI | 10.1007/s10947-009-0009-z |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-63349099446&partnerID=MN8TOARS | ||
| Özet |
| In this paper extensive systematic computational study has been carried out to justify hydrogen bonding interactions and their influence on the oxygen, nitrogen and hydrogen NQR and NMR parameters of the anhydrous and monohydrated guanine crystal structures at two different levels, B3LYP and MP2, using 6-311++Gand D95basis sets. These theoretical data have been compared with experimental NMR and NQR measurements. For further investigation, results of cluster calculation have been compared with that of a single molecule. Our theoretical NQR and NMR parameters of 17O, 15N and 2H atoms of anhydrous and monohydrated guanine exhibited extreme sensitivity to electron distribution around mentioned nuclei caused by cooperative influences of various types of hydrogen bonding interactions. Fortunately, our calculated isotropic shielding values and CS tensors for the 17O and 15N nuclei as well as obtained 14N-NQR parameters are in excellent agreement with experimental data. Therefore, we can undoubtedly conclude that for anhydrous and monohydrated guanine tetrameric clusters including intermolecular interactions, our theoretical estimates are in better agreement with observed experimental values than those in which these interactions have been ignored. © 2009 Pleiades Publishing, Ltd. |
| Anahtar Kelimeler |
| Ab initio | Density functional theory | DFT | Hydrogen bonding interactions | Nuclear magnetic resonance | Nuclear quadrupole resonance |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 46 |
| Scopus | 81 |