Title : ( Density functional efficiency in the calculations of vibrational frequencies and molecular structure of β- diketones )
Authors: hossein azizi toupkanloo , Sayyed Faramarz Tayyari ,
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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.
Keywords
, density functional theory, vibrational frequencies, geometrical parameters, regression parameters.
@article{paperid:1055690,
author = {Azizi Toupkanloo, Hossein and Tayyari, Sayyed Faramarz},
title = {Density functional efficiency in the calculations of vibrational frequencies and molecular structure of β- diketones},
journal = {Journal of Structural Chemistry},
year = {2016},
volume = {57},
number = {1},
month = {January},
issn = {0022-4766},
pages = {65--75},
numpages = {10},
keywords = {density functional theory; vibrational frequencies; geometrical parameters; regression parameters.},
}
%0 Journal Article
%T Density functional efficiency in the calculations of vibrational frequencies and molecular structure of β- diketones
%A Azizi Toupkanloo, Hossein
%A Tayyari, Sayyed Faramarz
%J Journal of Structural Chemistry
%@ 0022-4766
%D 2016
