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Akademisyenler > Fatemeh MOLLAAMIN > Yayın Detayı

Investigation of energy and NMR isotropic shift on the internal rotation Barrier of Θ4 dihedral angle of the DLPC: A GIAO study    
Yazarlar (6)
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 Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi, Türkiye
Hadieh Monajemi
Islamic Azad University, Karaj Branch, Iran
Devamını Göster
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
θ4 dihedral | 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 Scopus Dergi
Makale Dili İngilizce
Basım Tarihi 05-2008
Cilt No 17
Sayı 1
Sayfalar 55 / 69
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
SCOPUS 61
Google Scholar 35

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