Results 261 to 270 of about 1,209,817 (305)

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
openaire   +2 more sources

Synthesis, X-Ray Diffraction, Spectroscopic Characterization, Hirshfeld Surface Analysis, Molecular Docking Studies, and DFT Calculation of New Pyrazolone Derivatives

Polycyclic aromatic compounds (Print), 2023
Pyrazolones derivatives are known for their pharmaceutical and therapeutic activities. In this regard, some new pyrazolone derivatives have been synthesized using cyclocondensation, nucleophilic substitution, and alkylation reactions. Their corresponding
Younesse Ait Elmachkouri, Y. Sert, Ezaddine Irrou, E. Anouar, Hassan Ouachtak, J. Mague, N. K. Sebbar, E. Essassi, Mohamed Labd Taha   +8 more
semanticscholar   +1 more source

Synthesis, Characterisation, Hirshfeld surface analysis, Magnetic susceptibility, DFT calculations, pkCSM profile, and Biological activities of Novel mono‐, di‐, and multinuclear Cobalt (II) complexes

European Journal of Inorganic Chemistry
This study explores the synthesis and diverse properties of newly synthesised water‐soluble cobalt (II) complexes (1‐3). Analysis of the complexes through various methods, including Hirshfeld surface analysis, reveals distinctive intermolecular ...
Oussama Khaoua, Soumia Mouffouk, Noura Benbellat, Samira Zeroual, Stéphane Golhen, A. Gouasmia, Henry Chermette, Hamada Haba   +7 more
semanticscholar   +1 more source

Synthesis, crystal structure, Hirshfeld surface analysis, energy frameworks, and DFT calculations of (2e)-3-(dimethylamino)-1-[5-methyl-1-(4-nitrophenyl)-1h-1,2,3-triazol-4-yl]prop-2-en-1-one

Molecular Crystals and Liquid Crystals
A novel triazole derivative was synthesized and characterized by various spectroscopic techniques such as FTIR, NMR and single crystal X-ray diffraction study.
M. K. Usha, T. N. Lohith, M. Manjula, S. Shetty, B. Kalluraya, D. Revannasiddaiah, M. A. Sridhar   +6 more
semanticscholar   +1 more source

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
openaire   +1 more source

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
openaire   +1 more source

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
openaire   +2 more sources

Synthesis, Crystal Structure, Supramolecular Assembly Inspection by Hirshfeld Surface Analysis and Computational Exploration of 4-Phenyl-6-(p-Tolyl)Pyrimidin-2 (1H)-One (PPTP)

Journal of Structural Chemistry, 2023
M. Kurbanova, M. Ashfaq, M. Tahir, A. Maharramov, N. Dege, N. Ramazanzade, E. Çınar   +6 more
semanticscholar   +1 more source

Hirshfeld Surface Analysis of Stable and Metastable Polymorphs of Vanillin

Crystal Research and Technology, 2020
AbstractThe intermolecular interactions and the properties of voids present in the stable Form‐I and metastable Form‐II polymorphs of vanillin, a significant pharmaceutical and food material, are investigated through Hirshfeld surface analysis. Form‐I and Form‐II polymorphs of vanillin are separately grown through a template‐induced heterogeneous ...
Supriya Sundareswaran, Srinivasan Karuppannan   +1 more
openaire   +1 more source