کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9591461 1507016 2005 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab initio study of the energetics of protonation and deprotonation of the methyl 3-amino-2,3-dideoxyhexopyranosides isomers
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Ab initio study of the energetics of protonation and deprotonation of the methyl 3-amino-2,3-dideoxyhexopyranosides isomers
چکیده انگلیسی
In order to determine the preferred protonation and deprotonation sites for four isomers of methyl 3-amino-2,3-dideoxyhexopyranoside with the α/β-d-arabino and β/α-d-ribo configurations, ab initio quantum chemical calculations were performed in the gaseous phase with two methods: Restricted Hartree Fock (RHF) and Møller-Plesset (MP2), as well as after consideration of the solvation effects within the Polarizable Continuum Model (PCM). The energy and Gibbs free energy of the protonation and deprotonation were calculated using a Gaussian 6-31+G* basis set. Hydrogen bond lengths in the studied compounds were calculated using theoretical methods applied (RHF
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 718, Issues 1–3, 31 March 2005, Pages 87-92
نویسندگان
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