Hirshfeld surfaces analysis and DFT study of the structure and IR spectrum of N-ethyl-2-amino-1-(4-chlorophenyl)propan-1-one (4-CEC) hydrochloride
Sign Up to like & getrecommendations! Published in 2021 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2021.113455
Abstract: Abstract This paper represents a Hirshfeld surfaces analysis of crystalline 4-chloroethylcathinone (4-CEC) hydrochloride and a quantum chemical study of the IR spectrum of 4-CEC dimer, which models the crystalline structure of 4-CEC within the framework… read more here.
Keywords: analysis; chemistry; hirshfeld surfaces; spectrum ... See more keywords
X-ray, Hirshfeld surfaces analyses, DSC-TGA thermal stability, infrared, and optical properties studies of phenylammonium tetrachlorozincate hydrate (C6H5NH3)2ZnCl4.H2O
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Solid State Chemistry"
DOI: 10.1016/j.jssc.2021.122280
Abstract: Abstract This paper reports the synthesis, crystal structure reinvestigation at 296 K, Hirshfeld surfaces, DSC, TG-dTG, Infrared, and UV studies of (C6H5NH3)2ZnCl4.H2O, which crystalized in the triclinic space group P-1 [Z = 2, a = 7.575(3) A, b = 9.894(3) A, c = 13.101(4)… read more here.
Keywords: dsc tga; ray; hirshfeld surfaces; 2zncl4 h2o ... See more keywords
Crystal structure, Hirshfeld surfaces computational study and physicochemical characterization of the hybrid material (C7H10N)2[SnCl6]·H2O
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2017.09.098
Abstract: Abstract A novel hybrid compound, bis(4-methylanilinium)hexachlorostannate(IV) monohydrate, formulated as (C 7 H 10 N) 2 [SnCl 6 ]·H 2 O, has been prepared and characterized by powder and single crystal X-ray diffraction (XRD), Hirshfeld surface… read more here.
Keywords: crystal structure; hirshfeld surfaces; study; structure hirshfeld ... See more keywords
Hirshfeld Surfaces and Nonlinear Optics on Two Conformers of a Heterocyclic Chalcone
Sign Up to like & getrecommendations! Published in 2017 at "Journal of the Brazilian Chemical Society"
DOI: 10.21577/0103-5053.20170136
Abstract: Heterocyclic chalcones have been prominent in the scientific community due to various biological activities reported for these compounds. The structural knowledge of heterocyclic chalcones can help in the understanding of their mechanism of action. The… read more here.
Keywords: surfaces nonlinear; hirshfeld surfaces; heterocyclic chalcone; optics ... See more keywords
Synthesis, Crystal Structure, Hirshfeld Surfaces Analysis, Interaction with DNA and Comparation of Different Bases in Hirshfeld Atom Refinement of New Polymorph of Chlorido(η6-p-cymene)(diclofenac)Ruthenium(II) Organometallic Compound
Sign Up to like & getrecommendations! Published in 2023 at "Inorganics"
DOI: 10.3390/inorganics11050190
Abstract: A new polymorph of the ruthenium(II) diclofenac complex with formula [Ru(p-cymene)(diclo)Cl] was synthesized, and its crystal structure was solved by single crystal X-ray diffraction. The structure was refined by HAR, using five different relativistic bases… read more here.
Keywords: dna; structure; hirshfeld surfaces; new polymorph ... See more keywords
Synthesis and Crystal Structure of Adamantylated 4,5,6,7-Tetrahalogeno-1H-benzimidazoles Novel Multi-Target Ligands (Potential CK2, M2 and SARS-CoV-2 Inhibitors); X-ray/DFT/QTAIM/Hirshfeld Surfaces/Molecular Docking Study
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules28010147
Abstract: A series of new congeners, 1-[2-(1-adamantyl)ethyl]-1H-benzimidazole (AB) and 1-[2-(1-adamantyl)ethyl]-4,5,6,7-tetrahalogeno-1H-benzimidazole (Hal=Cl, Br, I; tClAB, tBrAB, tIAB), have been synthesized and studied. These novel multi-target ligands combine a benzimidazole ring known to show antitumor activity and an… read more here.
Keywords: molecular docking; hirshfeld surfaces; novel multi; multi target ... See more keywords
Elucidating the Role of Noncovalent Interactions in Favipiravir, a Drug Active against Various Human RNA Viruses; a 1H-14N NQDR/Periodic DFT/QTAIM/RDS/3D Hirshfeld Surfaces Combined Study
Sign Up to like & getrecommendations! Published in 2023 at "Molecules"
DOI: 10.3390/molecules28083308
Abstract: Favipiravir (6-fluoro-3-hydroxypyrazine-2-carboxamide, FPV), an active pharmaceutical component of the drug discovered and registered in March 2014 in Japan under the name Avigan, with an indication for pandemic influenza, has been studied. The study of this… read more here.
Keywords: hydrogen bonds; hirshfeld surfaces; rna; drug ... See more keywords