کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1405518 1501790 2012 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
An FT-IR and DFT based new approach for the detection of tautomer proportions in solution
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
An FT-IR and DFT based new approach for the detection of tautomer proportions in solution
چکیده انگلیسی

Tautomer proportions of acetylacetone (acac) in six different solvents are investigated with a new method by means of experimental absorptions (A) and theoretical absorption coefficients (ε). The specific absorption bands (key bands) for keto and enol tautomers were obtained from recorded FT-IR spectra in related solution at room temperature. The molar absorption coefficients for key bands of both keto and enol tautomers were calculated, which is impossible to obtain with experimental methods for individual isomers in equilibrium. The Lambert–Beer equation is used to detect tautomer proportions. The obtained results are in consistence with literature. The most stable enol tautomer is found to be (86%) in CCl4 and the keto tautomer is found to be most stable in DMSO (48%).


► A new and convenient method was improved to detect tautomer proportions in solution.
► Experimental (FT-IR) and theoretical (DFT) methods were used together.
► Absorbances (A) were detected by FT-IR and epsilon (ε) values were calculated.
► Acetylacetone was chosen as a model compound because of wide literature data.
► The results were in a good harmony with literature data.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1024, 26 September 2012, Pages 151–155
نویسندگان
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