Journal of Molecular Structure, ( ISI ), Volume (1199), No (127011), Year (2020-1) , Pages (1-11)

Title : ( H5BW12O40-Catalyzed syntheses of 1,4-dihydropyridines and polyhydroquinolines via Hantzsch reaction: Joint experimental and computational studies )

Authors: Tayebeh Momeni , Majid M. Heravi , Tayebeh Hosseinnejad , Masoud Mirzaei Shahrabi , Vahideh Zadsirjan ,

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Abstract

A series of polyhydroquinoline derivatives were effectively synthesized via Hantzsch reaction in high yields in the presence of catalytic amounts of a highly negatively charged borotungstic acid H5BW12O40 in refluxing EtOH under green and mild reaction conditions. It is a Keggin-type heteropoly acid with a higher negative charge and strong Brønsted acidity. Moreover, a comparative mechanistical analysis of Hantzsch reaction was made based on the structural, thermodynamical and electronic properties along the reaction pathway using density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM) approaches.

Keywords

, 1, 4-dihydropyridines; Keggin; Hantzsch reaction; dimedone; 1, 3-cyclohexanediones; polyhydroquinoline; DFT.
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@article{paperid:1075602,
author = {Tayebeh Momeni and Majid M. Heravi and Tayebeh Hosseinnejad and Mirzaei Shahrabi, Masoud and Vahideh Zadsirjan},
title = {H5BW12O40-Catalyzed syntheses of 1,4-dihydropyridines and polyhydroquinolines via Hantzsch reaction: Joint experimental and computational studies},
journal = {Journal of Molecular Structure},
year = {2020},
volume = {1199},
number = {127011},
month = {January},
issn = {0022-2860},
pages = {1--11},
numpages = {10},
keywords = {1;4-dihydropyridines; Keggin; Hantzsch reaction; dimedone; 1;3-cyclohexanediones; polyhydroquinoline; DFT.},
}

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%0 Journal Article
%T H5BW12O40-Catalyzed syntheses of 1,4-dihydropyridines and polyhydroquinolines via Hantzsch reaction: Joint experimental and computational studies
%A Tayebeh Momeni
%A Majid M. Heravi
%A Tayebeh Hosseinnejad
%A Mirzaei Shahrabi, Masoud
%A Vahideh Zadsirjan
%J Journal of Molecular Structure
%@ 0022-2860
%D 2020

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