| Yazarlar |
Majid Monajjemi
Islamic Azad University, Science and Research Branch, Iran |
|
Sima Afsharnezhad
Islamic Azad University, Mashhad Branch, Iran |
|
Mahmoud Reza Jaafari
Pharmaceutical Research Center, Iran |
|
Saeed Mirdamadi
Iranian Research Organization for Science and Technology, Iran |
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi, Türkiye |
|
Hadieh Monajemi
Islamic Azad University, Karaj Branch, Iran |
| Özet |
| The 'Gauge Including Atomic Orbital' (GIAO) approach is used to investigate the question of intermolecular rotation. Ab initio GIAO calculations of NMR chemical shielding tensors carried out within SCF-Hartree-Fock approximation are described. The influence of the internal rotating on shielding tensors in dilauroyl phosphatidylcholine (DLPC) is studied; we observe a marked dependence of nuclear shielding and chemical shift on the torsional movement. Their applicability to model case for rigid or freely rotating DLPC (the fluid L α phase) with internal rotating between chains around the glycerol C (2)-C (3) bonds (θ4 dihedral angle) discussed and simple calculation conformational energies for each rotation are presented. In some of phospholipids structure, it is limited to measure the energy of θ4 dihedral angle practically, but studying on this model for consideration of phospholipids function is very important, because during fluid Lα phase lipid's tails can move easily so we can determine the mathematical relationship between Energy and NMR isotropic shift in ampheric shape with usage of indirect relationship of NMR. Finally it will be useful for detecting of the attitude of DLPC in the shapes and forms in this phase. On the basis of this work it can be concluded that intermolecular rotation between chains clearly affects on the variation energy as well as variation of the shielding tensor on a nucleus in DLPC molecule. |
| Anahtar Kelimeler |
| θ dihedral 4 | Anisotropic | DLPC | Isotropic | NMR shielding | Rotation Barrier |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SCOPUS dergilerinde yayımlanan tam makale |
| Dergi Adı | Chemistry |
| Dergi ISSN | 0861-9255 |
| Makale Dili | İngilizce |
| Basım Tarihi | 05-2008 |
| Cilt No | 17 |
| Sayı | 1 |
| Sayfalar | 55 / 69 |
