کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1408850 1501773 2013 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Spectroscopic and theoretical studies on the aromaticity of pyrrol-2-yl-carbonyl conformers
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Spectroscopic and theoretical studies on the aromaticity of pyrrol-2-yl-carbonyl conformers
چکیده انگلیسی

The aromaticity of s-cis and s-trans pyrrol-2-yl carbonyl conformers was studied by FT-IR, 1H NMR spectroscopy and DFT calculations at the B3LYP/6-311++G(d,p) level of theory. The Harmonic Oscillator Model of Aromaticity (HOMA) and Nucleus Independent Chemical Shift (NICS) indices were calculated to estimate π-electron delocalization in the pyrrole ring. The usefulness of infrared spectroscopy in the evaluation of the aromaticity of the homogeneous set of pyrroles is discussed. The influence of 2-substitution on different aspects of aromaticity and stability of the pyrrol-2-yl carbonyl conformers is also discussed. It is concluded that the substitution effect of the title pyrrole derivatives can be explained on the basis of theoretical and experimental measurements of π-electron delocalization, including IR data.

Figure optionsDownload as PowerPoint slideHighlights
► Pyrrol-2-yl carbonyl conformers; IR, NMR.
► Density functional theory (DFT).
► Harmonic Oscillator Model of Aromaticity (HOMA).
► Nucleus Independent Chemical Shift (NICS).
► Experimental measures of π-electron delocalization.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1041, 10 June 2013, Pages 92–99
نویسندگان
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