کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1234964 | 968840 | 2009 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Spectroscopic, quantum chemical DFT/HF study and synthesis of [2.2.1] hept-2â²-en-2â²-amino-N-azatricyclo [3.2.1.02,4] octane
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Spectroscopic, quantum chemical DFT/HF study and synthesis of [2.2.1] hept-2â²-en-2â²-amino-N-azatricyclo [3.2.1.02,4] octane Spectroscopic, quantum chemical DFT/HF study and synthesis of [2.2.1] hept-2â²-en-2â²-amino-N-azatricyclo [3.2.1.02,4] octane](/preview/png/1234964.png)
چکیده انگلیسی
The compound 4-N-bicyclo [2.2.1] hept-2â²-en-2â²-amino-N-azatricyclo [3.2.1.02,4] octane (2) has been synthesized and characterized by elemental analysis, IR, UV-vis, mass and NMR. Density functional theory (DFT) and Hartree-Fock (HF) calculations have been carried out for the title compound by using the standard 6-31G* basis set. The calculated results show that the predicted geometry can well reproduce the structural parameters. Predicted vibrational frequencies have been assigned and compared with experimental IR spectra and they complement each other. The theoretical electronic absorption spectra have been calculated by using CIS, TD-DFT and ZINDO methods. The 13C NMR and 1H NMR of compound (2) have been calculated by means of Becke 3-Lee-Yang-Parr (B3LYP) density functional method with 6-31G* basis set. Comparison between the experimental and the theoretical results indicates that density functional B3LYP method is able to provide satisfactory results for predicting NMR properties. On the basis of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 71, Issue 5, January 2009, Pages 1749-1755
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 71, Issue 5, January 2009, Pages 1749-1755
نویسندگان
Abbas Teimouri, Mohammad Emami, Alireza Najafi Chermahini, Hossein A. Dabbagh,