Density functional efficiency in the calculations of vibrational frequencies and molecular structures of β-diketones


Cite item

Full Text

Open Access Open Access
Restricted Access Access granted
Restricted Access Subscription Access

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

Supplementary files

Supplementary Files
Action
1. JATS XML

Copyright (c) 2016 Pleiades Publishing, Ltd.