Results 261 to 270 of about 1,199,262 (305)

Hirshfeld surface analysis of phosphonium salts

CrystEngComm, 2010
Structurally authenticated phosphonium salts yielded from the treatment of (phosphoniumn+)(Cl− or Br−)n and (imidazoliumn+)(X−)n, n = 1 or 2 have been examined using Hirshfeld surface analysis, revealing the domination of C–H⋯X non-classical hydrogen-bonding between the cations and anions.
Irene Ling, Yatimah Alias, Alexandre N. Sobolev, Colin L. Raston   +3 more
openaire   +1 more source

Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces

Chemical Communications, 2007
Enhancements to the properties based on Hirshfeld surfaces enable quantitative comparisons between contributions to crystal packing from various types of intermolecular contacts.
Joshua J, McKinnon, Dylan, Jayatilaka, Mark A, Spackman   +2 more
openaire   +2 more sources

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
openaire   +2 more sources

Hirshfeld surface analysis of the intermolecular interaction networks in cellulose Iα and Iβ

Carbohydrate Research, 2022
Due 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, Siwar Walha, Makki Abdelmouleh   +2 more
openaire   +2 more sources

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

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

Hirshfeld surface analysis of two new phosphorothioic triamide structures

Acta Crystallographica Section C Structural Chemistry, 2015
Hirshfeld 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, Mehrdad, Pourayoubi, Anahid, Saneei, Michal, Dušek, Monika, Kučeráková, Margarida S, Henriques   +5 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

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