EXPERIMENTAL AND THEORETICAL STUDIES OF DIETHYL 2-(TER-BUTYLIMINO)-2,5-DIHYDRO-5-OXO-1-PHENYL-1H-PYRROLE-3,4-DICARBOXYLATE USING DFT CALCULATIONS
S. Yahyaei1, E. Vessally2, M. Hashemi1, A. Hosseinian3
1Science and Research Branch, Islamic Azad University, Tehran, Iran
2Department of Chemistry, Payame Noor University, Tehran, Iran
vessally@yahoo.com
3Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran
Ключевые слова: diethyl2-(ter-butylimino)-2,5-dihydro-5-oxo-1-phenyl-1H-pyrrole-3,4-dicarboxylate, DFT, FT-IR, GIAO, NMR chemical shifts, NICS calculation
Страницы: 1379-1387
Аннотация
In this study, diethyl 2-( ter -butylimino)-2,5-dihydro-5-oxo-1-phenyl-1H-pyrrole-3,4-dicarboxylate compound 1 is synthesized and characterized by FT-IR, 1H and 13C NMR spectroscopy. The DFT calculations are carried out for compound 1 by B3LYP and PBE1PBE methods. The bond lengths, bond angles, dihedral angles, charge density on the atoms of 1 are calculated. A comparison of the DFT calculations indicate that the B3LYP method with the 6-311G++( d , p ) basis set can give accurate results. The 13C NMR and 1H NMR chemical shifts of 1 are calculated and compared with the available experimental data on the molecules. The nuclear independent chemical shift (NICS) calculations are utilized for the pyrrole ring in compound 1.
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