Molecular modeling and biological activity analysis of new organic-inorganic hybrid: 2-(3,4-dihydroxyphenyl) ethanaminium nitrate

Molecular modeling and biological activity analysis of new organic-inorganic hybrid: 2-(3,4-dihydroxyphenyl) ethanaminium nitrate

In this paper, experimental and theoretical results of 2-(3, 4-dihydroxyphenyl) ethanaminium nitrate (2DOPN) have been investigated. From DFT calculations, molecular geometry and optimized parameters of 2-(3, 4-dihydroxyphenyl) ethanaminium nitrate have been obtained at B3LYP/ 6–311 ++ G(d, p) level...

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Bibliographic Details
Main Authors: Mouna Medimagh, Noureddine Issaoui, Sofian Gatfaoui, Omar Al-Dossary, Aleksandr S. Kazachenko, Houda Marouani, Marek.J. Wojcik
Format: Article
Language:English
Published: Elsevier 2021-12-01
Series:Journal of King Saud University: Science
Subjects:
DFT
HOMO-LUMO
Electronic propriety
RDG
AIM
Non-covalent interactions
Online Access:http://www.sciencedirect.com/science/article/pii/S1018364721002780

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http://www.sciencedirect.com/science/article/pii/S1018364721002780

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