Interaction of thiourea and urea with maleimide: comparative theoretical DFT study
A gas-phase mechanism reaction of maleimide with urea or thiourea was studied by DFT method. A comparison between atomic charges, Fukui index evaluation and Frontier orbitals theory was carried out. The involvement of pre- and post-reactive complexes was examined as the reaction profiles are modelle...
Main Authors: | Nabila Achoui, Karima Zaioua, Dalila Hammoutène, Bellara Kolli-Nedjar, Yamina Akacem |
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Format: | Article |
Language: | English |
Published: |
Elsevier
2019-09-01
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Series: | Heliyon |
Subjects: | |
Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844019359900 |
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