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
Islamic Azad University, Mashhad Branch, İran
Mahmoud Reza Jaafari
Pharmaceutical Research Center, İran
Pharmaceutical Research Center, İran
Saeed Mirdamadi
Iranian Research Organization For Science And Technology, İran
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
Islamic Azad University, Karaj Branch, İran
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Chemistry | ||
| Dergi ISSN | 0861-9255 Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2008 |
| Cilt / Sayı / Sayfa | 17 / 1 / 55–69 | DOI | – |
| Makale Linki | https://www.sid.ir/paper/600022/en | ||
| UAK Araştırma Alanları |
Fiziksel Kimya
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| Özet |
| The 'Gauge Including AO' (GIAO) approach is used to investigate the question of intermol. rotation. Ab initio GIAO calcns. of NMR chem. shielding tensors carried out within SCF-Hartree-Fock approxn. are described. The influence of the internal rotating on shielding tensors in dilauroyl phosphatidylcholine (DLPC) is studied; we observe a marked depe... |
| Anahtar Kelimeler |
| θ4 dihedral | Anisotropic | DLPC | Isotropic | NMR shielding | Rotation Barrier |
