DENSITY FUNCTIONAL EFFICIENCY IN THE CALCULATIONS OF VIBRATIONAL FREQUENCIES AND MOLECULAR STRUCTURES OF ОІ-DIKETONES
H. Azizi-Toupkanloo, S.F. Tayyari
Ferdowsi University of Mashhad, Mashhad, Iran
Ho_azizi60@yahoo.com
Ключевые слова: density functional theory, vibrational frequencies, geometrical parameters, regression parameters
Страницы: 70-79
Подраздел: ТЕОРИЯ СТРОЕНИЯ МОЛЕКУЛ И ХИМИЧЕСКОЙ СВЯЗИ
Аннотация
Density functional theory (DFT) levels are employed to calculate the vibrational frequencies and geometrical data of b-diketones. We evaluate the relative performance of the different levels by comparing theoretical results to experimental values. The applied DFT levels in this work are B3LYP, BLYP, B3P86, B3PW91, BPW91, G96LYP, BP86, and G96PW91 with the standard 6-31G, 6-31G*, 6-31G**, 6-31+G**, 6-31++G**, 6-311G**, 6-311++G** basis sets. The best results are obtained at the B3LYP, B3PW91, and B3P86 levels.
DOI: 10.15372/JSC20160108 |
