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Pyrazolyl coordination polymers of cadmium(II)
(Elsevier B.V., 2006-02-01)
The coordination polymers [Cd(mu-Cl)(2)(HPz)(2)](n) (1) and [Cd(mu-1,3-SCN)(2)(HPz)(2)](n) (2) (HPz = pyrazole) have been prepared and characterized by elemental analysis, infrared spectroscopy, and single crystal X-ray ...
Influence of β-Cyclodextrin Methylation on Host-Guest Complex Stability: A Theoretical Study of Intra- and Intermolecular Interactions as Well as Host Dimer Formation
(2023)
Understanding the non-covalent interactions in host-guest complexes is crucial to their stability, design and applications. Here, we use density functional theory to compare the ability of β-cyclodextrin (β-CD) and ...
Importance of the electrolyte cation on the non-covalent interactions in the electrooxidation of 1-heptanol on gold in 0.1 M alkali metal hydroxides
(Elsevier, 2020)
In order to determine the possible non-covalent influence of the alkali metal cation on the electrooxidation of 1-heptanol on gold in alkali metal hydroxides, 0.1 M MOH solutions, where M = Li, Na, K, Rb, and Cs, have been ...
Non-covalent interactions at electrochemicalinterfaces: one model fits all?
(Royal Society of Chemistry, 2014-05)
The shift with increasing concentration of alkali-metal cations of the potentials of both the spike and the hump observed in the cyclic voltammograms of Pt(111) electrodes in sulfuric acid solutions is shown to obey the ...
A new insight into non-covalent interactions in 1,4-disubstituted 1H-1,2,3-triazole: synthesis, X-ray structure, DFT calculations, in vitro lipoxygenase Inhibition (LOX) and in silico studies
(Elsevier Science, 2021-07)
Present work deals with the synthesis, characterization, structural properties and in silico studies of ethyl 6-(4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl)pyridine-3-carboxylate (1). The synthesized derivative was ...
Pyrazolyl coordination polymers of cadmium(II)
(Elsevier B.V., 2014)
Theoretical study on selectivity trends in (N-heterocyclic carbene)-Pd catalyzed mizoroki-heck reactions: Exploring density functionals methods and molecular models
(Wiley-Blackwell, 2017-10-30)
The regioselectivity of the NHC-Pd catalyzed Heck coupling reaction between phenyl bromide and styrene has been investigated using the density functional theory, wave-function (WF)-based methods and two different sizes of ...
In Silico Design of Cylindrophanes: The Role of Functional Groups in a Fluoride Selective Host
(Wiley-VCH Verlag, 2020)
Thermal studies, degradation kinetic, equilibrium solubility, DFT, MIR, and XRPD analyses of a new cocrystal of gemfibrozil and isonicotinamide
(2019-06-15)
A synthesis of a novel pharmaceutical cocrystal of the gemfibrozil (GEM) with the isonicotinamide (INCT) as coformer was carried out using the mechanochemical method of solvent drop grinding. The cocrystal formation was ...