Density functional efficiency in the calculations of vibrational frequencies and molecular structures of β-diketones
- Authors: Azizi-Toupkanloo H.1, Tayyari S.F.1
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Affiliations:
- Department of Chemistry
- Issue: Vol 57, No 1 (2016)
- Pages: 65-75
- Section: Article
- URL: https://bakhtiniada.ru/0022-4766/article/view/159077
- DOI: https://doi.org/10.1134/S002247661601008X
- ID: 159077
Cite item
Abstract
Density functional theory (DFT) levels are employed to calculate the vibrational frequencies and geometrical data of β-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.
About the authors
H. Azizi-Toupkanloo
Department of Chemistry
Author for correspondence.
Email: Ho_azizi60@yahoo.com
Iran, Islamic Republic of, Mashhad
S. F. Tayyari
Department of Chemistry
Email: Ho_azizi60@yahoo.com
Iran, Islamic Republic of, Mashhad
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