Synthesis, X-ray crystal structure of Cu(II) 1D coordination Polymer: In View of Hirshfeld surface, FMO, Molecular electrostatic potential (MEP) and Natural Bond orbital (NBO) analyses

Guin, Mridula; Halder, Shibashis; Chatterjee, Sudipta; Konar, Saugata

doi:10.1016/j.molstruc.2022.133949

Cited by 30 publications

(7 citation statements)

References 32 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Frontier molecular orbitals (FMOs) play a crucial role in predicting the chemical reactivity and stability of molecules [ 56 , 57 , 58 ]. FMOs refer to the collective term of a molecule’s highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), the energy gap (i.e., the gap) between the HOMO and the LUMO reveals the charge transfer of electrons.…”

Section: Resultsmentioning

confidence: 99%

A Comprehensive Investigation into the Crystallology, Molecule, and Quantum Chemistry Properties of Two New Hydrous Long-Chain Dibasic Ammonium Salts CnH2n+8N2O6 (n = 35 and 37)

Fan

et al. 2023

IJMS

View full text Add to dashboard Cite

Through the salification reaction of carboxylation, successful attachment of the long-chain alkanoic acid to the two ends of 1,3-propanediamine was realized, which enabled the doubling of the long-chain alkanoic acid carbon chain. Hydrous 1,3-propanediamine dihexadecanoate (abbreviated as 3C16) and 1,3-propanediamine diheptadecanoate (abbreviated as 3C17) were synthesized afterward, and their crystal structures were characterized by the X-ray single crystal diffraction technique. By analyzing their molecular and crystal structure, their composition, spatial structure, and coordination mode were determined. Two water molecules played important roles in stabilizing the framework of both compounds. Hirshfeld surface analysis revealed the intermolecular interactions between the two molecules. The 3D energy framework map presented the intermolecular interactions more intuitively and digitally, in which dispersion energy plays a dominant role. DFT calculations were performed to analyze the frontier molecular orbitals (HOMO–LUMO). The energy difference between the HOMO–LUMO is 0.2858 eV and 0.2855 eV for 3C16 and 3C17, respectively. DOS diagrams further confirmed the distribution of the frontier molecular orbitals of 3C16 and 3C17. The charge distributions in the compounds were visualized using a molecular electrostatic potential (ESP) surface. ESP maps indicated that the electrophilic sites are localized around the oxygen atom. The crystallographic data and parameters of quantum chemical calculation in this paper will provide data and theoretical support for the development and application of such materials.

show abstract

Section: Resultsmentioning

confidence: 99%

A Comprehensive Investigation into the Crystallology, Molecule, and Quantum Chemistry Properties of Two New Hydrous Long-Chain Dibasic Ammonium Salts CnH2n+8N2O6 (n = 35 and 37)

Fan

et al. 2023

IJMS

View full text Add to dashboard Cite

show abstract

“…To further study the mechanism of the Cu-CPs in urease inhibition, molecular docking was done at the nickel active site of jack bean urease using AutoDock software . Based on the docking results, UI-1 and UI-2 were selected as the binding conformations within the active site of urease.…”

Section: Resultsmentioning

confidence: 99%

“…To further study the mechanism of the Cu-CPs in urease inhibition, molecular docking was done at the nickel active site of jack bean urease using AutoDock software. 51 Based on the docking results, UI-1 and UI-2 were selected as the binding conformations within the active site of urease. Through 100 best conformations simulation calculations, the calculated best binding energy for UI-1 was −7.57 kcal/mol as well as that for UI-2 was −10.17 kcal/mol.…”

Section: Molecular Dockingmentioning

confidence: 99%

Fabrication of Substituent-Regulated Two-Dimensional Copper-Based Coordination Polymers as Urease Inhibitors

Duan,

Li,

Yan

et al. 2024

Crystal Growth & Design

View full text Add to dashboard Cite

This article reports the design and synthesis of two copper-based coordination polymers (Cu-CPs) constructed from mixed ligands containing a bis-pyridine-bis-amide group and trimellitic acid. By using substituent-regulated acids, the simplified two-dimensional (2D) double layers for the Cu-CP-1 and Cu-CP-2 possess different grid windows, which can be served as a kind of urease inhibitors (UIs) and their inhibition mechanisms were explored in details. The results show that both Cu-CPs exhibited good urease inhibitory activity, and the inhibitory activities of all derivatives were higher than that of the standard thio urea, with UI-2 exhibiting better urease inhibitory performance. To better understand the potential mechanism of urease inhibition by these CPs, enzyme kinetics analysis was performed using Lineweaver− Burk (L−B) plots at different inhibitor concentrations, which indicated that UI-1 and UI-2 exhibited noncompetitive inhibitory nature. Additionally, molecular docking confirmed the binding interactions of UI-1 and UI-2 with the active site of urease. The urease inhibition experiments were successfully verified, and the effects of the structures of CPs on urease inhibition were measured through DFT calculations.

show abstract

“…[ 58 ] Different color represents different levels of electrostatic potential. [ 59 ] The blue, green, yellow, orange, and red colours presented fabricate the spectrum of the electrostatic potential. On interactions with hydrogen, the electrophilic and nucleophilic spots of the compound are disclosed, and hence the intermolecular interactions present in the compound as well as its biological activity is expressed.…”

Section: Resultsmentioning

confidence: 99%

Synthesis, spectral features, electronic structure studies, and molecular docking analysis of a Schiffbase (E)‐1‐(4‐chlorophenyl)‐N‐(nitrophenyl)methanimine from 4‐chloroaniline and 2‐nitrobenzaldehyde

Diya,

Unni,

Rajimon

et al. 2023

Vietnam Journal of Chemistry

View full text Add to dashboard Cite

The compound (E)‐1‐(4‐chlorophenyl)‐N‐(nitrophenyl)methanimine was synthesised and characterised using techniques FTIR, UV‐Vis, NMR and it was compared with the experimental and simulated methods. The compound prepared was optimized using the DFT method employing the basis set B3LYP / cc‐pVDZ. The simulated spectra appeared to be in accordance with the experimental one. The HOMO‐LUMO orbitals and MEP are calculated with the same basis set; the study is chiefly forcasted to the biological activity of the synthesized compound. The wave function regards like localized orbital locator, electron localized function, average localized ionization energy and non‐covalent interaction are also examined as a means of theoretical evidence of the titled compound. The NBO calculations probe the intermolecular and intramolecular movement of charges, and additionally the molecule's stability. The ADMET properties are also considered for the compound with the assistance of Swiss ADMET online tool. The molecular docking analysis was accomplished against the protein (3RW9) of Spermidine dehydrogenase inhibitor employing the software Auto‐dock.

show abstract

Synthesis, X-ray crystal structure of Cu(II) 1D coordination Polymer: In View of Hirshfeld surface, FMO, Molecular electrostatic potential (MEP) and Natural Bond orbital (NBO) analyses

Cited by 30 publications

References 32 publications

A Comprehensive Investigation into the Crystallology, Molecule, and Quantum Chemistry Properties of Two New Hydrous Long-Chain Dibasic Ammonium Salts CnH2n+8N2O6 (n = 35 and 37)

A Comprehensive Investigation into the Crystallology, Molecule, and Quantum Chemistry Properties of Two New Hydrous Long-Chain Dibasic Ammonium Salts CnH2n+8N2O6 (n = 35 and 37)

Fabrication of Substituent-Regulated Two-Dimensional Copper-Based Coordination Polymers as Urease Inhibitors

Synthesis, spectral features, electronic structure studies, and molecular docking analysis of a Schiffbase (E)‐1‐(4‐chlorophenyl)‐N‐(nitrophenyl)methanimine from 4‐chloroaniline and 2‐nitrobenzaldehyde

Contact Info

Product

Resources

About