Investigation of energy and NMR isotropic shift on the internal rotation Barrier of Θ<inf>4</inf> dihedral angle of the DLPC: A GIAO study

MONAJJEMI, Majıd; Afsharnezhad, Sima; Jaafari, Mahmoud Reza; Mirdamadi, Saeed; MOLLAAMIN, Fatemeh; Monajemi, Hadieh

Investigation of energy and NMR isotropic shift on the internal rotation Barrier of Θ4 dihedral angle of the DLPC: A GIAO study

Yazarlar (6)

Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran

Sima Afsharnezhad
Islamic Azad University, Mashhad Branch, İran

Mahmoud Reza Jaafari
Pharmaceutical Research Center, İran

Saeed Mirdamadi
Iranian Research Organization For Science And Technology, İran

Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Qom Branch, İran

Hadieh Monajemi
Islamic Azad University, Karaj Branch, İran

Makale Türü	Özgün Makale (Uluslararası alan indekslerindeki dergilerde yayınlanan tam makale)
Dergi Adı	Chemistry
Dergi ISSN	0861-9255 Scopus Dergi
Dergi Tarandığı Indeksler
Makale Dili	İngilizce	Basım Tarihi	01-2008
Cilt / Sayı / Sayfa	17 / 1 / 55–69	DOI	–
Makale Linki	http://www.scopus.com/inward/record.url?eid=2-s2.0-43749121608&partnerID=MN8TOARS

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

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
Scopus	65

Dergi Adı	Chemistry
Yayıncı	Ministry of Education, Youth and Science (GRPI)
Açık Erişim	Hayır
ISSN	0861-9255
E-ISSN	1313-8235
CiteScore	0,4
SJR	0,109
SNIP	0,082

Investigation of energy and NMR isotropic shift on the internal rotation Barrier of Θ4 dihedral angle of the DLPC: A GIAO study

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