Results 261 to 270 of about 1,164,097 (304)

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.
Alexandre N. Sobolev, Colin L. Raston, Irene Ling, Yatimah Alias   +3 more
openaire   +2 more sources

Hirshfeld surface analysis of two new phosphorothioic triamide structures [PDF]

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 ...
Margarida S. Henriques, Monika Kučeráková, Amir Hossein Alamdar, Anahid Saneei, Michal Dušek, Mehrdad Pourayoubi   +5 more
openaire   +2 more sources

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.
Dylan Jayatilaka, Joshua J. McKinnon, Mark A. Spackman   +2 more
openaire   +3 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   +2 more sources

A Hydrazone Derivative: Synthesis, Crystal Structure, Supramolecular Assembly Exploration by Hirshfeld Surface Analysis and Computational Study

Журнал структурной химии
The diazotization reaction of o-trifluoromethyl aniline from aromatic amines with 5,5-dimethylcyclohexane-1,3-dione was studied, as a result, 2-(2-(o-trifluoromethylphenyl)hydrazono)-5,5-dimethylcyclohexane-1 ,3-dione (THDCD) was synthesized and its ...
M. Kurbanova, M. Ashfaq, A. Sadigova, M. Feizi-Dehnayebi, A. Maharramov, M. Tahir   +5 more
semanticscholar   +1 more source

Synthesis, Characterisation and Hirshfeld surface analysis of some Mercury(II) molecular adducts with macrocyclic ligands

Research journal of chemistry and environment, 2023
Fifteen complexes of Hg(II) of the type [HgX2.L1-5] with macrocyclic ligands derived from 9,10-phenanthren-quinone and different aliphatic diamines NH2(CH2)nNH2 (where n = 2 or 3 or 4 or 5 or 6) have been synthesised and characterised by elemental ...
Mukta Singh, Rahul Kanaoujiya, S. Srivastava   +2 more
semanticscholar   +1 more source

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.
Helvécio Vinícius Antunes Rocha, Livia Deris Prado, Livia Deris Prado, Glaucio B. Ferreira, Jackson A. L. C. Resende, Alexandre B. X. Santos   +5 more
openaire   +3 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

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 ...
Florisberto G. dos Santos, Rosemberg F. N. Rodrigues, Basílio Baseia, Basílio Baseia, Daphne Cristine Fernandes, Francisco A. P. Osório, Francisco A. P. Osório, Clodoaldo Valverde, Hamilton B. Napolitano, Ricardo R. Ternavisk, Adailton N. Castro   +10 more
openaire   +3 more sources

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