کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1410598 1501873 2008 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Molecular structure, NMR analyses, density functional theory and ab initio Hartree–Fock calculations of 4,4′-diaminooctafluorobiphenyl
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Molecular structure, NMR analyses, density functional theory and ab initio Hartree–Fock calculations of 4,4′-diaminooctafluorobiphenyl
چکیده انگلیسی

1H and 19F MAS, 13C and 15N CP/MAS NMR and liquid phase NMR spectra of 4,4′-diaminooctafluorobiphenyl (DAOFB) have been reported for the first time. 1H, 13C and 15N NMR chemical shifts of DAOFB (C12H4F8N2) have been calculated by means of the Hartree–Fock (HF) and Becke-3-Lee-Yang-Parr (B3LYP) density functional methods with 6-311++G(d,p) basis set. Comparison between the experimental and the theoretical results indicates that density functional B3LYP method is superior to the scaled HF approach for predicting NMR properties.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 891, Issues 1–3, 26 November 2008, Pages 151–156
نویسندگان
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