A new copper(II)-based layered coordination polymer: Crystal structure, topology, QTAIM analysis, experimental and theoretical magnetic properties based on DFT combined with broken-symmetry formalism (BS-DFT)

Kamaal, Saima; Usman, Mohammad; Afzal, Mohd; Alarifi, Abdullah; Ali, Amjad; Das, Raja; Lama, Prem; Ahmad, Musheer

doi:10.1016/j.poly.2020.114881

Cited by 18 publications

(9 citation statements)

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“…QTAIM procures an intense path to characterize chemical bonds (Using the AIMAll program). In the theory, a bond path (BP) and a bond critical point (BCP) any time take out a chemical bond among bonded atoms 32,33 . Each BCP includes an intrinsically of chemical information that exactly describes the nature of the commutual chemical bond.…”

Section: Resultsmentioning

confidence: 99%

“…In the theory, a bond path (BP) and a bond critical point (BCP) any time take out a chemical bond among bonded atoms. 32,33 Each BCP includes an intrinsically of chemical information that exactly describes the nature of the commutual chemical bond. Parameters used to characterize a chemical bond, in BCP, electron density (ρ BCP ) is the Laplacian electron density (r 2 ρ BCP ), electronic energy density (H BCP ), potential energy density (V BCP ), and kinetic energy density (G BCP ).…”

Section: Qtaim Analysis For One Structural Unit Of the Compoundmentioning

confidence: 99%

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Two‐step novel aromatic polyimide synthesis and characterization: Survey of energy calculations and diode applications

Ata

Yıldıko

Tanrıverdı

et al. 2023

J of Applied Polymer Sci

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Herein, aromatic polyimides (API) synthesis was carried out by polycondensation of the original diamine (new synthesis) and commercial dianhydride. The original diamine and API were characterized by different analysis techniques. In addition, experimental and quantum chemical calculations of the synthesized API were analyzed by density functional theory method. Quantum theory analysis of atoms in molecules was performed for a structural unit of the compound. Here, the proton transfer phenomenon was investigated. The main purpose of synthesizing API1 was diode application. Therefore, the Au/API-p-Si/Al diode was produced accomplishedly. When the electrical characterization of the obtained diode structure was made, electrical parameter values such as ideality factor (n) (between 1.9 and 3.8), barrier height (Φ B ) (0.73-0.28 eV), and series resistance (R s ) (1270-40,187 kΩ) were calculated.

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Section: Resultsmentioning

confidence: 99%

Section: Qtaim Analysis For One Structural Unit Of the Compoundmentioning

confidence: 99%

Two‐step novel aromatic polyimide synthesis and characterization: Survey of energy calculations and diode applications

Ata

Yıldıko

Tanrıverdı

et al. 2023

J of Applied Polymer Sci

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“…On the other hand, the computational studies can complement the experimental evidence obtained by spectroscopic and magnetic studies using electronic structure descriptions. For instance, theoretical-experimental magnetic studies on molecular copper complexes and 1D copper coordination polymers − have successfully rationalized the nature and the magnitude of magnetic coupling constants by density functional theory (DFT) methods. ,,− With this in mind, DFT methods represent a powerful tool to rationalize the electronic structure of copper complexes.…”

Section: Introductionmentioning

confidence: 99%

Chiral 1D Metal–Organic Materials Based on Cu(II) and Amino Acid Schiff Bases

Cruz

González

Rubio

et al. 2021

Crystal Growth & Design

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Four new chiral coordination polymers (CPs), {[Cu(HL n )MeOH]•NO 3 } ∞ (n = 1−4), were obtained using a chiral building block synthesized from the condensation reaction of L-or D-valine with an imidazole aldehyde. These CPs crystallize in a noncentrosymmetric space group P2 1 2 1 2 1 , evidencing that the chirality of the α-amino acid valine is transferred to the structure of the coordination polymer. Moreover, the CPs present a 1D structure with a Cu(II) cation in a square base pyramid geometry formed by two units of chiral ligand and a methanol molecule. The magnetic measurement and theoretical calculations show that the Cu(II) spin carriers are magnetically communicated through the carboxylate bridge, presenting a 1D ferromagnetic chain behavior. Furthermore, four new stable molecular compounds [Cu(HL n )-DMSO] + (n = 1−4), sharing the same chiral building block of CPs, were characterized by circular dichroism (CD). The theoretical electronic excited states of the molecular compounds reproduce the CD experimental spectra showing that the intrinsic chiral activity of the α-amino acid Schiff base is transferred to the Cu(II) centers. Remarkably, using crystal engineering tools, a family of chiral coordination compounds was obtained and analyzed combining several experimental and theoretical approaches, leading to a robust understanding of its chemical and physical properties.

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“…The different type of chemical bonds gives different chemical and physical properties of the compound. There are numerous theoretical studies on the analysis of chemical bonding [5][6][7][8][9]. Atom-in-molecules (AIM) [10] and Electron Localization Function (ELF) [11] are among the tools that have been used to determine the chemical bonding in a compound.…”

Section: Introductionmentioning

confidence: 99%

AIM and ELF bonding analyses of M–O and M–N (Metal= Ba, Y, Zr) in metal–complexes using DFT approach

2021

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The molecular interaction between the chelating agents of citric acid (CA), ethylenediaminetetraacetic acid (EDTA), and triethylenetetraamine (TETA) with metals (M = Ba, Y, and Zr) were studied using Density Functional Theory (DFT) method. This study aims to determine the type of bonding between M–O/N bonds in the CA/EDTA/TETA– complexes. In this study, each metal was attached at strategic positions of chelating agents and was optimized at B3LYP/6-31G* and UGBS level of theory. The M–O bonds were characterized based on Atoms–in–molecules (AIM) and Electron Localization Function (ELF) in the topological analysis. In AIM analysis, the total electron energy density at the bond critical point (BCP) of the M–O/N bonds are used to estimate the interaction involved. The low values of ρ(r) and positive values of ∇2ρ(r) indicates that ionic character exists in the M–O/N bonds. In ELF color-filled map, the blue shaded region between M–O/N atom acts as an indicator for the existence of the ionic interaction. Both AIM and ELF results confirm the existence of ionic bonding between M–O/N bonds, with values of ρ(r) and ∇2ρ(r) ranging from 0.02 to 0.12 au and 0.09 to 0.5 au respectively. Further analysis on charge distribution at M–O/N bonds show that the opposite charge between Ba, Y, and Zr with O/N assured the M– O/N ionic bonding interactions. Keywords: Density functional theory, metals, bonding, atom–in–molecules, bond critical point, electron localization functions

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A new copper(II)-based layered coordination polymer: Crystal structure, topology, QTAIM analysis, experimental and theoretical magnetic properties based on DFT combined with broken-symmetry formalism (BS-DFT)

Cited by 18 publications

References 50 publications

Two‐step novel aromatic polyimide synthesis and characterization: Survey of energy calculations and diode applications

Two‐step novel aromatic polyimide synthesis and characterization: Survey of energy calculations and diode applications

Chiral 1D Metal–Organic Materials Based on Cu(II) and Amino Acid Schiff Bases

AIM and ELF bonding analyses of M–O and M–N (Metal= Ba, Y, Zr) in metal–complexes using DFT approach

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