Synthesis, crystal structure, Hirshfeld surface and void analysis of bis(μ2-4-aminobenzoato-κ2
 O:O′)bis[bis(4-aminobenzoato-κ2
 O,O′)diaquathulium(III)] dihydrate

Ali, Kasumova Samira; Ashfaq, Muhammad; Tahir, M.N.; Mövsümov, E. M.; Munawar, Khurram Shahzad

doi:10.1107/s2056989022001116

Cited by 12 publications

(2 citation statements)

References 19 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Figure 7 (a–b) represents the crystal voids in the crystal structure of 2AP6NO and 2AP4ETH . The voids are measured by assuming that all the atoms of a molecule are spherically symmetric [53–58] . The percentage of crystal void was calculated by the ratio of void volume to unit cell volume.…”

Section: Resultsmentioning

confidence: 99%

Synthesis, Characterization, Crystal Structure and Computational Study of Third‐Order NLO Properties of Schiff bases

et al. 2022

Self Cite

View full text Add to dashboard Cite

The current study involves the synthesis of two azomethine compounds, (E)‐2‐((6‐nitrobenzo[d][1,3]dioxol‐5‐yl)methylene)amino)phenol (2AP6NO) and (E)‐2‐((4‐ethylbenzylidene)amino)phenol (2AP4ETH), as well as their theoretical investigations. The synthesized azomethine compounds were then characterized by combustion analysis (CHN), FT‐IR, NMR (1H and 13C), and single crystal X‐ray diffraction (SC‐XRD) analysis. The SC‐XRD study confirmed the enol tautomeric form of 2AP6NO as well as 2AP4ETH. The strong and comparatively weak intermolecular interactions were elaborated by Hirshfeld surface analysis. For both compounds, intermolecular interaction energies between the pair of molecules, energy framework, and void analysis were calculated to visualize the three‐dimensional topology of the crystal packing. Additionally, quantum chemical computations were also utilized to study the optical and nonlinear optical (NLO) response. The molecular geometries were optimized at the M06‐2X/6‐311G* method and equated to their respective experimental counterparts. The third‐order NLO polarizabilities were also calculated at the same level of theory. The calculated average third‐order NLO polarizabilities were 62.55×10−36 esu and 55.08×10−36 esu, respectively, predicting the modest behavior of the above compounds when displaying NLO properties.

show abstract

Section: Resultsmentioning

confidence: 99%

Synthesis, Characterization, Crystal Structure and Computational Study of Third‐Order NLO Properties of Schiff bases

et al. 2022

Self Cite

View full text Add to dashboard Cite

show abstract

“…Therefore, based on the aforementioned factors and our experience with metal carboxylates, − in this study, we have described the synthesis of two Cu(II) complexes, Cu-NTA and Cu-DNTA , from CuSO 4 ·5H 2 O, nitro-substituted terephthalic acid, and N-donor ligand. The method applied for the synthesis of complexes is very simple, as there is no vigorous heating or reflux needed.…”

Section: Introductionmentioning

confidence: 99%

Synthesis, Characterization, Crystal Structures, and Supramolecular Assembly of Copper Complexes Derived from Nitroterephthalic Acid along with Hirshfeld Surface Analysis and Quantum Chemical Studies

et al. 2023

Self Cite

View full text Add to dashboard Cite

Two new Cu(II) carboxylate complexes, Cu-NTA and Cu-DNTA, were prepared by treating 2-nitroterephthalic acid with CuSO4·5H2O at room temperature. The synthesized complexes were characterized by elemental (CHN), FT-IR, and thermogravimetric analysis. The crystal structures of both complexes were explored by single crystal X-ray diffraction analysis, which inferred that the coordination geometry is slightly distorted octahedral and square pyramidal in Cu-NTA and Cu-DNTA, respectively. The non-covalent interactions that are the main feature of the supramolecular assembly were investigated by Hirshfeld surface analysis for both complexes. The propensity of each pair of chemical moieties involved in crystal-packing interactions was determined by the enrichment ratio. Quantum chemical computations were performed to optimize the molecular geometry of complex Cu-NTA and compared it with the experimental single crystal structure, which was found to be in sensible agreement with the experimental structure of the complex. The DFT method was used to see the potential of the selected Cu-NTA complex for linear and nonlinear optical properties. The static NLO polarizability <γ> of complex Cu-NTA was calculated to be 86.28 × 10–36 esu at M06 functional and 6-31G*/LANL2DZ basis set, which was rationally large to look for NLO applications of complex Cu-NTA. Additionally, the molecular electrostatic potential and frontier molecular orbitals were also computed with the same methodology to see electronic characteristics and ground-state electronic charge distributions.

show abstract

Preparation, QTAIM and Single‐Crystal Exploration of the Pyrimethamine‐Based Co‐Crystal Salts with Substituted Benzoic Acids

et al. 2022

Self Cite

View full text Add to dashboard Cite

The effective preparation of pyrimethamine based co‐crystal salts with substituted benzoic acids (4‐nitrobenzoic acid 1 and 5‐chlorosalicylic acid 2) in methanol has been reported. The crystal structure of salt 1 and 2 is acquired through the x‐rays diffraction technique. Hirshfeld surface analysis elaborates the comparative study of the non‐covalent interactions in salt 1 and 2. In order to theoretically evaluate the non‐covalent interactions between molecular ions in salts 1 and 2, DFT and TD‐DFT calculations of molecular salts were performed. FMO and GRD analyses were performed to evaluate the reactivity of molecular ions. While, NBO, AIM and NCI analyses were performed to explore the non‐covalent interactions between cation and anions of molecular salts 1 and 2. The calculations demonstrated that salt 1 has H‐bond slightly stronger than salt 2 due to the withdrawing effect of ‐NO2 substituent group. The molecular anions reactivity allows different patterns of non‐covalent interactions that affect the salts arrangement in the crystal.

show abstract

Synthesis, crystal structure, Hirshfeld surface and void analysis of bis(μ₂-4-aminobenzoato-κ² O:O′)bis[bis(4-aminobenzoato-κ² O,O′)diaquathulium(III)] dihydrate

Cited by 12 publications

References 19 publications

Synthesis, Characterization, Crystal Structure and Computational Study of Third‐Order NLO Properties of Schiff bases

Synthesis, Characterization, Crystal Structure and Computational Study of Third‐Order NLO Properties of Schiff bases

Synthesis, Characterization, Crystal Structures, and Supramolecular Assembly of Copper Complexes Derived from Nitroterephthalic Acid along with Hirshfeld Surface Analysis and Quantum Chemical Studies

Preparation, QTAIM and Single‐Crystal Exploration of the Pyrimethamine‐Based Co‐Crystal Salts with Substituted Benzoic Acids

Contact Info

Product

Resources

About

Synthesis, crystal structure, Hirshfeld surface and void analysis of bis(μ2-4-aminobenzoato-κ2 O:O′)bis[bis(4-aminobenzoato-κ2 O,O′)diaquathulium(III)] dihydrate

Cited by 12 publications

References 19 publications

Synthesis, Characterization, Crystal Structure and Computational Study of Third‐Order NLO Properties of Schiff bases

Synthesis, Characterization, Crystal Structure and Computational Study of Third‐Order NLO Properties of Schiff bases

Synthesis, Characterization, Crystal Structures, and Supramolecular Assembly of Copper Complexes Derived from Nitroterephthalic Acid along with Hirshfeld Surface Analysis and Quantum Chemical Studies

Preparation, QTAIM and Single‐Crystal Exploration of the Pyrimethamine‐Based Co‐Crystal Salts with Substituted Benzoic Acids

Contact Info

Product

Resources

About

Synthesis, crystal structure, Hirshfeld surface and void analysis of bis(μ₂-4-aminobenzoato-κ² O:O′)bis[bis(4-aminobenzoato-κ² O,O′)diaquathulium(III)] dihydrate