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作者:KHAOULA AZOUZI , BESMA HAMDI , RIDHA ZOUARI ...
来源:[J].Bulletin of Materials Science(IF 0.584), 2017, Vol.40 (2), pp.289-299
摘要:... X-ray diffraction, Hirshfeld surface analysis, FT-IR and FT-Raman spectroscopy were applied to characterize the composition and crystal structure of the complex. It is crystallized in a triclinic system ( \( {P}\bar {{1}}\) space group). The structure of this compound mi...
作者:K. Azouzi , B. Hamdi , Abd. Ben Salah
来源:[J].Journal of Cluster Science(IF 1.111), 2017, Vol.28 (5), pp.3021-3034
摘要:The present paper reports the chemical synthesis, structure study, Hirshfeld surface analyses, vibrational properties, and thermal analysis of new hybrid compound called: bis-benzymidazolium hexachlorodicuprate(II). It is crystallized in the monoclinic system P 21/ n ...
作者:Ikram Lahbib , Arto Valkonen , Mohamed Rzaigui ...
来源:[J].Journal of Cluster Science(IF 1.111), 2017, Vol.28 (4), pp.2239-2252
摘要:... In addition, the most important features of crystal packing and intermolecular interactions in the title complex were quantified via Hirshfeld surface analysis. Differential scanning calorimetry has revealed a dehydration phenomenon at around 348 K. The investigation of the ...
作者:W. Nbili , K. Kaabi , W. Ferenc ...
来源:[J].Journal of Molecular Structure(IF 1.404), 2017, Vol.1130, pp.114-121
摘要:... The analysis of contacts on the Hirshfeld surface shows that the crystal packing is driven mainly by the electrostatic interactions: the coordination of Cu(II) by O and N as well as strong hydrogen bonds. The vibrational absorption bands were identified by infrared spectros...
作者:Mariana S. Cunha , Carlos Eduardo P. Ribeiro , Charlane C. Corrêa ...
来源:[J].Journal of Molecular Structure(IF 1.404), 2017, Vol.1150, pp.586-594
摘要:Abstract(#br)The influence of the change of aromatic acids ligand in the interactions with isonicotinylhydrazine (ISO) molecule in three new co-crystals has been investigated as well as a study of the hydrogen bonds formed between the ligands through Hirshfeld surface analysis ...
作者:Bogumiła Kupcewicz , Magdalena Małecka , Mariusz Zapadka ...
来源:[J].Bioorganic & Medicinal Chemistry Letters(IF 2.338), 2016, Vol.26 (14), pp.3336-3341
摘要:... The second model, developed for structurally diverse set of compounds, was based on descriptors derived from Hirshfeld surface analysis. This model suggests that cytotoxic activity of compounds can be successfully predicted based on a fraction of H⋯H contacts and a fract...
作者:Oumaima Ben Moussa , Hammouda Chebbi , Youssef Arfaoui ...
来源:[J].Journal of Molecular Structure(IF 1.404), 2019, Vol.1195, pp.344-354
摘要:Abstract(#br)In this work, a novel compound bis(2,6-diaminopyridinium) hexachloridostannate(IV), formulated as (C 5 H 8 N 3 ) 2 [SnCl 6 ], has been synthesized and characterized by powder and single crystal X-ray diffraction (XRD), IR and UV–Vis spectroscopies, and Hirshfeld surface...
作者:A. Hamdi , L. Khedhiri , M. Kahlaoui ...
来源:[J].Journal of Molecular Structure(IF 1.404), 2018, Vol.1170, pp.30-37
摘要:... Hirshfeld surface analysis reveals the nature of intermolecular contacts of the title compound and their enrichment ratio reveals if they are over-represented. The crystal packing is a combination of strong electrostatic attractive interactions and of weaker hydrophobic c...
作者:M. Manikandan , P. Rajesh , P. Ramasamy
来源:[J].Journal of Molecular Structure(IF 1.404), 2019, Vol.1195, pp.659-669
摘要:... Intermolecular interactions of the TPB crystal have been executed through Hirshfeld surface analysis. It is found that H⋯H interactions are the higher interactions (56.9%) in the total Hirshfeld surface of the molecule. Quantum chemical calculations such as optimization o...
作者:Kaouther Kahouli , Rachid Hajji , Mohammed S.M. Abdelbaky ...
来源:[J].Journal of Molecular Structure(IF 1.404), 2019, Vol.1195, pp.641-652
摘要:... It is structurally characterized by vibrational spectroscopy, Hirshfeld surface analyses, Solid state 13 C NMR, UV-Visible absorption and photoluminescence measurements. A preliminary single crystal X-ray diffraction study revealed that the title compound crystallizes in th...

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