کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1384106 982390 2009 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structure and conformation of α-, β- and γ-cyclodextrin in solution: Theoretical approaches and experimental validation
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Structure and conformation of α-, β- and γ-cyclodextrin in solution: Theoretical approaches and experimental validation
چکیده انگلیسی

The anomeric carbon chemical shifts of α-, β- and γ-cyclodextrin in solution were studied experimentally and theoretically by NMR and two-layer ONIOM2 (B3LYP/6-31G*-GIAO: HF/6-31G*-GIAO) variant. The dependence between the anomeric carbon chemical shift and the glycosidic bond φ and ψ dihedral angles in d-Glcp-d-Glcp disaccharides with and (1 → 4) linkages in α-configurations were computed by Gauge-Including Atomic Orbital (GIAO) ab initio and ONIOM in water solvent using PCM methods. Complete chemical shift surfaces versus φ and ψ for this disaccharide were computed. We also present empirical formulas of the form 13C δ = f(φ, ψ) obtained by fitting the ab initio data to trigonometric series expansions. The results are consistent with experimental observations and show the applicability of chemical shift surfaces in the conformational behavior of oligosaccharides.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Carbohydrate Polymers - Volume 78, Issue 1, 4 August 2009, Pages 10–15
نویسندگان
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