Vibrational assignment and structure of 3-(4-methoxyphenyl) pentane-2, 4-dione

نویسندگانفرزانه فرزاد - حیدر رئیسی
نشریهJournal of Molecular Structure
شماره صفحات130-143
شماره سریال752
شماره مجلد752
ضریب تاثیر (IF)1.753
نوع مقالهFull Paper
تاریخ انتشار2005
رتبه نشریهISI
نوع نشریهچاپی
کشور محل چاپایران
نمایه نشریهJCR،Scopus

چکیده مقاله

The intramolecular hydrogen bond, molecular structure and vibrational frequencies of α-paramethoxyphenyl acetylacetone have been investigated by means of high-level density functional theory (DFT) methods with different basis sets. The geometrical parameters results are compared to the experimental structure obtained from X-ray diffraction experiment and with acetylacetone results. The calculated hydrogen bond strength is 17.33 kcal/mol. The O⋯O distance of about 2.450 Å in α-paramethoxyphenyl acetylacetone suggests that the hydrogen bond in this compound is stronger than acetylacetone. This conclusion is well supported by the NMR proton chemical shifts and O–H stretching mode at 2639 cm−1. On the other hand, the results of theoretical calculations show that the paramethoxyphenyl substitution in α position of acetylacetone results in an increase of the conjugation of π electrons in the chelate ring …

لینک ثابت مقاله

tags: Intramolecular hydrogen bond; b-Diketone; a-Paramethoxyphenyl acetylacetone; 3-(4-Methoxyphenyl)pentane-2,4-dione; Vibrational spectra;DFT calculations