Impact of non-covalent interactions on FT-IR spectrum and properties of 4-methylbenzylammonium nitrate. A DFT and molecular docking study

Abstract

Impact of non-covalent interactions on FT-IR spectrum and properties of 4methylbenzylammonium nitrate. A DFT and Molecular docking study, HELIYON, https://doi.org/10.1016/ j.heliyon.2021.e08204. This is a PDF file of an article that has undergone enhancements after acceptance, such as the addition of a cover page and metadata, and formatting for readability, but it is not yet the definitive version of record. This version will undergo additional copyediting, typesetting and review before it is published in its final form, but we are providing this version to give early visibility of the article. Please note that, during the production process, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.

Computational Study on Piperazine‐1,4‐Diium Acetate Using Dft Investigations: Structural Aspects, Topological and Nonlinear Optical Properties

“…It enables visualization of the region of weak interactions in a molecular system including van der Waals interaction, hydrogen bonds, and steric effect. [ 30 ] The RDG isosurface and scatter graph of PAA, PA, and AA along with the color code as shown in Figure . The interactions in the molecular system were represented by the color code.…”

“…The blue region signifies the existence of strong attractive interactions (ρ > 0; λ 2 <0) like hydrogen bonds, the red region signifies the existence of strong repulsive interactions (ρ>0; λ 2 >0) such as steric effect and the green region signifies the weak interaction (ρ = 0; λ 2 = 0) such as van der Waals interaction. [ 30 ] The interactions found as a blue sphere in PAA between the oxygen and hydrogen atom provide evidence for the existence of strong N─H … O hydrogen bonding interactions. The red elliptical plate found at the center of the ring in PAA and PA suggests the existence of the steric effect that results due to the π electron delocalization.…”

Synthesis, spectroscopic, topological, hirshfeld surface analysis, and anti-covid-19 molecular docking investigation of isopropyl 1-benzoyl-4-(benzoyloxy)-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate

“…Table 1 summarized the calculated values obtained at BCP for IDPC. The electron density ρ(r), its Laplacian ∇ 2 ρ(r), kinetic energy density G(r), potential V(r), total energy density H(r) and the total energy E interactions are used to measure the strength and the nature of the bond at BCPs [ 87 ]. In addition, the topological parameters ∇2ρ(r), H(r) and the ratio │V│/G allows to classify the nature of the chemical interactions into three types [ 88 ]: when the ∇2ρ(r) > 0, H(r) < 0 and │V│/G > 2, the type of interaction is shared-shared (SS), covalent.…”

DFT and molecular docking study of the effect of a green solvent (water and DMSO) on the structure, MEP, and FMOs of the 1-ethylpiperazine-1,4-diium bis(hydrogenoxalate) compound

“…Total electron density H BCP with electron kinetic energy density G BCP and electron potential energy density V BCP at BCPs allows one to establish the nature of hydrogen bonding and strength of interactions between hydrogen bonds. Roza et al [34] classified the hydrogen bond interaction as weak at ∇ 2 ρ(r) > 0 and H BCP > 0 (electrostatic), medium at ∇ 2 ρ(r) > 0 and H BCP < 0 (partially covalent), and strong at ∇ and 12.0 < E interactions < 24.0 kcal/mol (for medium) [35]) indicate that two types of hydrogen bonds form between the organic and inorganic groups.…”