کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10564458 | 970757 | 2005 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Experimental (FT-IR) and theoretical (DFT-IR) studies of keto-enol tautomerism in pyruvic acid
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
FT-IR spectra were recorded for α-keto pyruvic acid in three solvents (CCl4, CH2Cl2, and benzene) at room temperature. In parallel, quantum-chemical calculations were performed for all stable tautomers-rotamers: three stable keto and six stable enol structures using the DFT(B3LYP) method and various basis sets 6-31++G** and/or 6-311++G(3df, 3pd). Comparison of the experimental FT-IR and the computed DFT-IR spectra indicates that pyruvic acid may exist as a mixture of at least four isomers, three keto (Tce, Tte and Cte) and one enol (E1), among which the intramolecularly H-bonded keto Tce structure highly predominates. Intensity of the ν(OH) band assigned to the enol form (E1) varies when proceeding from CCl4 to other solvents. It increases in CH2Cl2 (weak H-bond donor solvent) and decreases in benzene (weak H-bond acceptor solvent) in comparison to the ν(OH) band assigned to the most stable keto form (Tce). Independently on solvent properties, in each case the keto Tce structure is favoured.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Vibrational Spectroscopy - Volume 39, Issue 1, 15 September 2005, Pages 37-45
Journal: Vibrational Spectroscopy - Volume 39, Issue 1, 15 September 2005, Pages 37-45
نویسندگان
Ewa D. RaczyÅska, Kinga Duczmal, MaÅgorzata Darowska,