Single crystal inspection, Hirshfeld surface investigation and DFT study of a novel derivative of 4-fluoroaniline: 4-((4-fluorophenyl)amino)-4-oxobutanoic acid (BFAOB)

Article Chemistry, Physical

Single crystal investigation, Hirshfeld surface analysis and DFT exploration of the pyrimethamine-based novel organic salt: 2, 4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 3-carboxybenzoate hydrate (1:1:1)

Muhammad Ashfaq et al.

Summary: The text discusses the research and synthesis of pyrimethamine-based novel organic salt DECH, as well as the analysis of its structure and properties.

JOURNAL OF MOLECULAR STRUCTURE (2021)

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Article Chemistry, Physical

O-4-Acetylamino-benzenesulfonylated pyrimidine derivatives: synthesis, SC-XRD, DFT analysis and electronic behaviour investigation

Muhammad Khalid et al.

Summary: Two compounds were synthesized and their structures were confirmed by X-ray diffraction technique. Quantum chemical studies were conducted to analyze the optimized geometry and molecular orbital properties of the compounds, showing agreement with experimental findings.

JOURNAL OF MOLECULAR STRUCTURE (2021)

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Article Chemistry, Inorganic & Nuclear

Experimental and theoretical studies of new dioxomolybdenum complex: Synthesis, characterization and application as an efficient homogeneous catalyst for the selective sulfoxidation

Hadi Kargar et al.

Summary: A new dioxomolybdenum(VI) complex with tridentate ONO-donor Schiff base ligand derived from isoniazid was synthesized and characterized, showing efficient catalytic performance in oxidizing different sulfides in ethanol. Theoretical calculations confirmed the experimental results, and the complex achieved high yield and full selectivity in a short reaction time.

INORGANICA CHIMICA ACTA (2021)

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Article Chemistry, Physical

Sonication-assisted synthesis of new Schiff bases derived from 3-ethoxysalicylaldehyde: Crystal structure determination, Hirshfeld surface analysis, theoretical calculations and spectroscopic studies

Hadi Kargar et al.

Summary: A new series of Schiff bases (Pn) were rapidly and efficiently prepared using ultrasonic irradiation. The synthesized compounds were characterized by NMR and elemental analyses, with crystal structures of some compounds determined by X-ray diffraction. Hirshfeld surface analysis revealed the significant contribution of H···H interatomic contact in crystal packing. Theoretical calculations using DFT confirmed the experimental findings.

JOURNAL OF MOLECULAR STRUCTURE (2021)

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Article Chemistry, Physical

Pyrimethamine-Based Novel Co-Crystal Salt: Synthesis, Single-Crystal Investigation, Hirshfeld surface analysis and DFT inspection of the 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 2,4-dichlorobenzoate (1:1) (DECB)

Muhammad Ashfaq et al.

Summary: The research discusses the preparation of a novel organic salt based on pyrimethamine and confirms its structure. The salt exhibits high reactivity and good drug delivery properties, as shown by the analysis.

JOURNAL OF MOLECULAR STRUCTURE (2021)

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Article Chemistry, Inorganic & Nuclear

Synthesis, spectral characterization, SC-XRD, HSA, DFT and catalytic activity of a dioxidomolybdenum complex with aminosalicyl-hydrazone Schiff base ligand: An experimental and theoretical approach

Hadi Kargar et al.

Summary: A new dioxidomolybdenum(VI) complex was successfully prepared and its structure and non-covalent linkages were investigated, validating the distorted octahedral geometry of the complex. The study also explored the catalytic potential of the complex for the selective oxidation of benzylic alcohols to aryl aldehydes.

POLYHEDRON (2021)

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Article Chemistry, Multidisciplinary

Synthesis of Diaminopyrimidine Sulfonate Derivatives and Exploration of Their Structural and Quantum Chemical Insights via SC-XRD and the DFT Approach

Akbar Ali et al.

Summary: By utilizing techniques such as X-ray crystallography and density functional theory, the structures and properties of two newly synthesized heterocyclic compounds were characterized, revealing their significant molecular stability and nonlinear optical responses, which could be crucial for their potential applications in advanced technologies.

ACS OMEGA (2021)

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Article Chemistry, Physical

Titanium(IV) complex containing ONO-tridentate Schiff base ligand: Synthesis, crystal structure determination, Hirshfeld surface analysis, spectral characterization, theoretical and computational studies

H. Kargar et al.

Summary: A novel titanium(IV) complex with a tridentate ONO-donor Schiff base ligand was synthesized and characterized using various spectroscopic techniques. Single crystal X-ray diffraction was used to determine the exact molecular structure of the complex, while further analysis and calculations were conducted to explore the nature of non-covalent interactions and properties of the Schiff base complex. The theoretical calculations showed good correlation with experimental findings, providing valuable insights into the complex's behavior.

JOURNAL OF MOLECULAR STRUCTURE (2021)

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Article Chemistry, Physical

2-Amino-6-methylpyridine based co-crystal salt formation using succinic acid: Single-crystal analysis and computational exploration

Akbar Ali et al.

Summary: The study reports the formation methodology, single-crystal characterization, and computational study of the co-crystal between 2-amino-6methylpyridine and succinic acid. The molecules are interconnected by hydrogen bonds to form a 2D network in the crystal structure, with weak interactions contributing to further strengthening. Computational analysis supports the presence of strong hydrogen bonds and the molecular orbital analysis suggests stability and noticeable nonlinear optical properties of the title complex.

JOURNAL OF MOLECULAR STRUCTURE (2021)

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Article Chemistry, Physical

Ultrasound-based synthesis, SC-XRD, NMR, DFT, HSA of new Schiff bases derived from 2-aminopyridine: Experimental and theoretical studies

Hadi Kargar et al.

Summary: This study focused on the rapid and efficient preparation of Schiff bases using ultrasonic irradiation, with confirmed crystal structures and non-covalent interaction mechanisms. Density functional theory calculations showed good correlation between experimental and calculated data, and investigated keto-phenol tautomerism forms.

JOURNAL OF MOLECULAR STRUCTURE (2021)

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Article Chemistry, Multidisciplinary

Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and Computational Study of a Novel Organic Salt Obtained from Benzylamine and an Acidic Component

Muhammad Ashfaq et al.

Summary: A novel Schiff base compound named phenylmethanaminium (E)-4-((benzylimino)methyl)benzoate C7H10N+center dot C15H12NO2- (A) was synthesized and its structure was verified using X-ray diffraction. Noncovalent interactions responsible for crystal packing were explored using Hirshfeld surface analysis. Quantum chemical calculations revealed that the compound has good optical and NLO properties.

ACS OMEGA (2021)

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Article Chemistry, Multidisciplinary

Novel cocrystals of the potent 1,2,4-thiadiazole-based neuroprotector with carboxylic acids: virtual screening, crystal structures and solubility performance

Artem O. Surov et al.

Summary: Five new multicomponent solid forms of a biologically active 1,2,4-thiadiazole derivative have been discovered through combined virtual/experimental cocrystal screening, with three of them showing increased solubility compared to the parent compound at low pH values. The interplay between the donor/acceptor groups and hydrogen bond patterns in the cocrystals was rationalized using quantitative analysis of molecular electrostatic potential surfaces and periodic DFT computations.

NEW JOURNAL OF CHEMISTRY (2021)

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Review Chemistry, Inorganic & Nuclear