Title : ( Quantum Chemical Aspects Of The Solvent Effects On The Diels Alder Reaction Of 2, 3-Dimethyl-1, 3-butadiene And Diethyl azodicarboxylate )
Authors: Foroogh Arkan , Mohammad Izadyar ,
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Abstract
A comprehensive theoretical study regarding the solvent effect on the Diels-Alder reaction with hetero-dienophiles consist of 2,3-dimethylbutadien and diethylazodicarboxylate was done. Reaction rates in the various solutions were studied by the SCRF–DFT theory, and a good agreement with the experimental results was obtained. According to the natural bond orbital analysis, it was confirmed that the stabilization energy of the C-N bonds contributes to the strong interaction between the solvents and transition state structures (TSs). Topological analyses showed a linear correlation between the interaction energy and the sum of electron density on the bond critical point of C-N at the TSs. Moreover, with the increase in the overall electron density of the C-N bond critical point, its vibrational frequencies were decreased. Finally, some correlations between the quantum reactivity indices and the rate constant in the presence of twenty three solvents were investigated.
Keywords
, Diels-Alder, natural bond order analysis, NBO, quantum theory of atoms in molecules, QTAIM, Solvent effect, density functional theory, DFT, Kinetics
@article{paperid:1056070,
author = {Arkan, Foroogh and Izadyar, Mohammad},
title = {Quantum Chemical Aspects Of The Solvent Effects On The Diels Alder Reaction Of 2, 3-Dimethyl-1, 3-butadiene And Diethyl azodicarboxylate},
journal = {Progress In Reaction Kinetics And Mechanism},
year = {2016},
volume = {41},
number = {3},
month = {September},
issn = {1468-6783},
pages = {224--234},
numpages = {10},
keywords = {Diels-Alder; natural bond order analysis; NBO; quantum theory of atoms
in molecules; QTAIM; Solvent effect; density functional theory; DFT; Kinetics},
}
%0 Journal Article
%T Quantum Chemical Aspects Of The Solvent Effects On The Diels Alder Reaction Of 2, 3-Dimethyl-1, 3-butadiene And Diethyl azodicarboxylate
%A Arkan, Foroogh
%A Izadyar, Mohammad
%J Progress In Reaction Kinetics And Mechanism
%@ 1468-6783
%D 2016
