Corrigendum to Spectroscopic properties (FT-IR, NMR and UV) and DFT studies of amodiaquine [Heliyon Volume , Issue 12, December 2023, e22187].

[This corrects the article DOI: 10.1016/j.heliyon.

Spectroscopic properties (FT-IR, NMR and UV) and DFT studies of amodiaquine.

Amodiaquine (AQ) was synthesized by a condensation reaction and characterized by experimental FT-IR, H and C nuclear magnetic resonance (NMR) and UV spectroscopies. In the present work, Density Functional Theory (DFT) calculations. The structural and spectroscopic (FT-IR, H and C NMR and UV) data of amodiaquine molecule in ground state have been investigated by using Density Functional Theory (DFT).

Structure, stability and bonding of the leapfrog B .

Two new structural motifs of the B clusters are constructed by use of the leapfrog transformation. The resulting leapfrog B has either a bowl shape with a square vacancy or a quasi-planar 2D close-packed triangular boron sheet. The neutral and ionic forms of the latter are found to be more stable than their homologous leapfrog bowl clusters, with the exception of the dicationic B .

Interplay between σ Holes, Anion···H-C, and Cation-π Interactions in Dibromo[2,2]paracyclophane Complexes.

Theoretical calculations were performed to investigate the interplay between σ-hole, anion-HC and cation-π interactions in the complexes of dibromo[2,2]paracyclophane (DBr[2,2]PCP) with alkali (Li, Na, K), alkaline earth metal cations (Be, Mg, and Ca), and halogen anions (F, Cl, and Br) using the wave function (MP2) and density functional theory (M06-2X and B3LYP) methods with the 6-311++G(d,p) basis set. The study reveals that DBr[2,2]PCP behaves as amphoteric molecule with a predominance of basic character. It prefers to interact with hard cations and hard anions such as Be and F through cation-π and anion···HC interactions, respectively.

Valence bonds in planar and quasi-planar boron disks.

Planar and quasi-planar boron clusters with a disk-like shape are investigated in search of common bonding characteristics. Methods used involve molecular orbital calculations based on Density Functional Theory (DFT), and valence bond partitioning using Adaptive Natural Density Partitioning (AdNDP) analysis. For high-symmetry cases the proposed bonding schemes are confirmed using the group-theoretical induction method.

On the outside looking in: rethinking the molecular mechanism of 1,3-dipolar cycloadditions from the perspective of bonding evolution theory. The reaction between cyclic nitrones and ethyl acrylate.

In this work we report on the progress that has been made towards gaining an understanding of the molecular mechanism of 1,3-dipolar cycloadditions using the bonding evolution theory (BET). A detailed analysis of the flow of electron density along the reaction pathway of the formal 1,3-dipolar cycloaddition reaction between cyclic nitrones (pyrroline-1-oxide and 2,3,4,5-tetrahydropyridine-1-oxide) and ethyl acrylate, as a case study, allowed the nature of the molecular mechanisms to be characterized. The present study provides a deep insight into the reaction mechanism, based on the electron density rearrangements given by the structural stability domains, and their connection with the bond breaking/forming processes along the reaction pathway.