Corrigendum to Spectroscopic properties (FT-IR, NMR and UV) and DFT studies of amodiaquine [Heliyon Volume 9, Issue 12, December 2023, e22187]
Pélagie Manwal A Mekoung, Alhadji Malloum, Munusamy Govindarajan, Rose Ngono Mballa, Issofa Patouossa, Auguste Abouem À Zintchem and 2 more
Heliyon
In the original published version of this article there were some minor grammatical and formatting issues which have been rectified. The authors also performed additional simulations using the VEDA program to calculate the potential energy distribution (PED), allowing for increased accuracy when measuring the initial frequencies. The values for the initials frequencies were changed to reflect these new results. The abstract was also revised in line with reviewer recommendations. The authors apologize for the errors. Both the HTML and PDF versions of the article have been updated to correct the errors. Marcus Bunduka: Conceptualization, Data curation, Formal analysis Spectroscopic properties (FT-IR, NMR and UV) and DFT studies of amodiaquineManwal A Mekoung et al.HeliyonNovember 21, 2023In BriefAmodiaquine (AQ) was synthesized by a condensation reaction and characterized by experimental FT-IR, 1H and 13C nuclear magnetic resonance (NMR) and UV spectroscopies. In the present work, Density Functional Theory (DFT) calculations. The structural and spectroscopic (FT-IR, 1H and 13C NMR and UV) data of amodiaquine molecule in ground state have been investigated by using Density Functional Theory (DFT). The calculations have been performed at the using B3LYP method with 6–311++G(d,p) and 6–311++G(2d, p) basis sets theory level were performed, first, to confirm its structure, then to explain its reactive nature through its molecular properties such as natural charges, local and global reactivity descriptors or natural bond orbital (NBO). Full-Text PDF Open Access