Results 241 to 249 of about 19,276 (249)

Vibrational spectroscopic and Hirshfeld surface analysis of carvedilol crystal forms

International Journal of Pharmaceutics, 2018
The drug carvedilol, used to treat cardiovascular conditions, is known to exist in distinct crystalline forms. Polymorphs II and III and the hydrate are characterized by variations in their molecular packing and conformation. This study deals with the spectroscopic (supported by quantum chemistry calculations) characterization of carvedilol structures.
Livia D, Prado, Alexandre B X, Santos, Helvécio V A, Rocha, Glaucio B, Ferreira, Jackson A L C, Resende   +4 more
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Hyperpolarizability studies and Hirshfeld surface analysis of two heterocyclic chalcones

Journal of Molecular Modeling, 2019
In 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, Adailton N. Castro, Rosemberg F. N. Rodrigues, Ricardo R. Ternavisk, Daphne C. Fernandes, Florisberto G. dos Santos, Hamilton B. Napolitano, Francisco A. P. Osório, Basílio Baseia   +8 more
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Hirshfeld surface analysis of new organotin(IV)-phosphoramide complexes

Journal of Organometallic Chemistry, 2014
Abstract Hirshfeld surfaces and two-dimensional fingerprint plots are used to study short intermolecular contacts in new organotin(IV)-phosphoramide complexes, (L1)2Cl2Me2Sn (1), (L2)Cl2Me2Sn (2) and (L3)2Cl2Me2Sn (3) [L1 = (C5H9NH)3PO, L2 = [(CH3)3CNH][C6H5CH2N(CH3)]2PO and L3 = (3-F-C6H4C(O)NH)(N(CH3)C6H11)2PO]. The previously reported structure L3
Mehrdad Pourayoubi, Samad Shoghpour Bayraq, Atekeh Tarahhomi, Marek Nečas, Karla Fejfarová, Michal Dušek   +5 more
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Structural characterization and Hirshfeld surface analysis of racemic baclofen

Journal of Molecular Structure, 2016
Abstract 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, Monika Oracz, Lesław Sieroń   +2 more
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Understanding metal–ligand interactions in coordination polymers using Hirshfeld surface analysis

Acta Crystallographica Section C Structural Chemistry, 2019
Properties related to the size and shape of Hirshfeld surfaces provide insight into the nature and strength of interactions among the building blocks of molecular crystals. In this work, we demonstrate that functions derived from the curvatures of the surface at a point, namely, shape index (S) and curvedness (C), as well as the distances from the ...
Camila B. Pinto, Leonardo H. R. Dos Santos, Bernardo L. Rodrigues   +2 more
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Hirshfeld surface analysis of diclofenac acid

AIP Conference Proceedings, 2019
Deniz Baylan, Seda Gunesdogdu Sagdinc
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Hirshfeld Surface Method and Its Application in Energetic Crystals

Crystal Growth & Design, 2021
Shijie Li, Rupeng Bu, Rui-jun Gou, Chaoyang Zhang   +3 more
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Hirshfeld surface analysis of mesomorphic compound

AIP Conference Proceedings
Partha Pratim Das, Sakuntala Gupta
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Hirshfeld Surface Analysis of Antimony (III) Chloride Complexes with Thioamides

Tekirdag Namik Kemal University Institute of Natural and Applied Sciences, 2022
openaire   +1 more source