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Hirshfeld surface analysis of the intermolecular interaction networks in cellulose Iα and Iβ
Carbohydrate Research, 2022Due to the high crystallinity and natural abundance, the crystal structures of native cellulose allomorphs have been theoretically studied until today, but some details remain to be deciphered. In this work, research was extended on the visualization and quantification of intermolecular interactions related to hydrogen bonds and van der Waals ...
Firas Krichen +2 more
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Hyperpolarizability studies and Hirshfeld surface analysis of two heterocyclic chalcones
Journal of Molecular Modeling, 2019In this work, the nonlinear optical (NLO) properties of two heterocyclic chalcones, (E)-1-(5-chlorothiophen-2-yl)-3-(thiophen-2yl)-2-propen-1-one (CLTT) and (E)-1-(5-methylfuran-2-yl)-3-(5-methylthiophen-2-yl)prop-2en-1-one (2MFT), are investigated. Using an iterative electrostatic embedding approach via the Møller-Plesset perturbation (MP2) theory ...
Clodoaldo Valverde +8 more
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Hirshfeld surface analysis of two new phosphorothioic triamide structures
Acta Crystallographica Section C Structural Chemistry, 2015Hirshfeld surfaces and two-dimensional fingerprint plots are used to analyse the intermolecular interactions in two new phosphorothioic triamide structures, namelyN,N′,N′′-tris(3,4-dimethylphenyl)phosphorothioic triamide acetonitrile hemisolvate, P(S)[NHC6H3-3,4-(CH3)2]3·0.5CH3CN or C24H30N3PS·0.5CH3CN, (I), andN,N′,N′′-tris(4-methylphenyl ...
Amir Hossein, Alamdar +5 more
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Structural characterization and Hirshfeld surface analysis of racemic baclofen
Journal of Molecular Structure, 2016Abstract The crystal structure of baclofen, (R,S) [4-amino-3-(4-chlorophenyl)butanoic acid], (C10H12ClNO2, Mr = 213.66) has been determined by single crystal X-ray diffraction analysis. The title compound crystallizes in the orthorhombic space group Pbca (No. 61) with a = 9.2704(5), b = 7.0397(4), c = 30.4015(15) A, V = 1984.0(2) A3 and Z = 8.
Waldemar Maniukiewicz +2 more
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DFT study and Hirshfeld surface analysis of third polymorph of sulfamerazine
AIP Conference Proceedings, 2016The third polymorph of sulfamerazine crystallized as two molecules per asymmetric unit having orthorhombic system with space group Pna21. The ab-initio and density functional theory (DFT) are used to optimize the molecular structure and to calculate frontier molecular orbitals and Mullikan charge distributions.
Mahesh K. Patel +2 more
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Hirshfeld surface analysis of diclofenac acid
AIP Conference Proceedings, 2019Deniz Baylan, Seda Gunesdogdu Sagdinc
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Crystal structure and Hirshfeld surface analysis of pinaverium bromide dihydrate
Powder DiffractionIn the present study, we have discovered and identified a new crystalline form of pinaverium bromide, pinaverium bromide dihydrate (C 26 H 41 BrNO 4 ⋅Br⋅2H 2 O), whose ...
Dezhen Chen +8 more
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Hirshfeld Surface Analysis for Investigation of Intermolecular Interaction of Molecular Crystals
International Journal of Organic Chemistry, 2023Takashiro Akitsu
exaly
Ambroxol: Insight into the Crystal Structure, Hirshfeld Surface Analysis and Computational Study
Polycyclic Aromatic Compounds, 2023Larisa Alkhimova +2 more
exaly