Search results for "H-bond"
showing 5 items of 5 documents
Anharmonicity modeling in hydrogen bonded solvent dimers
2021
Abstract Harmonic and anharmonic frequencies of dimers and mixed dimers of water, methanol and benzene were computed and the results were critically analysed to investigate the anharmonicity of the normal mode vibrations within density functional theory (DFT) with empirically included Grimme correction for dispersion (D3). From several options, the B3LYP-D3/6-31++G* level of theory was selected as a good compromise between accuracy and calculation speed, suitable for future modeling of larger solvent clusters. The obtained raw harmonic and anharmonic second-order perturbation theory of vibrational frequencies (VPT2) were additionally scaled using a two-range procedure (below and above 2000 …
Organic-inorganic nanocomposites prepared by reactive suspension method: investigation on filler/matrix interactions and their effect on the nanopart…
2017
Epoxy resin/TiO2 nanocomposites prepared by both reactive suspension method, based on in situ synthesis, and conventional mechanical mixing are analysed by solid-state nuclear magnetic resonance and transmission electron microscopy in order to have a deeper insight into the nature of interactions at the polymer/particle interface and their effect on the nanoparticles dispersion. Specifically, solid-state nuclear magnetic resonance experiments showed that the nanoparticles, synthesized by reactive suspension method, can efficiently link the matrix by hydrogen bonds forming a hybrid organic-inorganic 3D network. Such evidences strongly supports our previously reported theory, in which the nan…
Efficient Synthesis and X-ray Structure of [1,2,4]Triazolo[4,3-a]pyridines via Oxidative Cyclization Using N-Chlorosuccinimide (NCS)
2021
Triazolopyridines are a family of compounds that, owing to their biological activity, have many pharmaceutical applications. In this study, 3-(pyridine-4-yl)-[1,2,4]triazolo[4,3-a]pyridine and 6-bromo-3-(pyridine-4-yl)-[1,2,4]triazolo[4,3-a]pyridine were synthesized by using the chlorinated agent NCS for hydrazones under very mild conditions. The characterization of these compounds was achieved by 1H NMR, 13C NMR, FTIR, MS and X-ray diffraction. The compound 3-(pyridine-4-yl)-[1,2,4]triazolo[4,3-a]pyridine was crystallized in the monoclinic space group P 21/c with a = 15.1413(12), b = 6.9179(4), c = 13.0938(8) Å, β = 105.102(6)°, V = 1324.16(16)Å3, Z = 4, and R = 0.0337. Also compound 6-bro…
IR Bandshapes of Intramolecularly H-Bonded Systems II. 2,4-Dibromophenol
1984
A detailed quantitative study of the IR bandshape of the ϑs(OH) vibration of 2,4-dibromophenol in a series of solvents is presented.A distinct dependence of band positions, shape parameters, correlation functions and correlation times from solvent polarity has been found.The contribution of various shaping mechanisms to the profile is discussed.
The Hexameric Resorcinarene Capsule as a Brønsted Acid Catalyst for the Synthesis of Bis(heteroaryl)methanes in a Nanoconfined Space
2019
Herein, we show that the hexameric resorcinarene capsule C is able to catalyze the formation of bis(heteroaryl)methanes by reaction between pyrroles or indoles and carbonyl compounds (α-ketoesters or aldehydes) in excellent yields and selectivity. Our results suggest that the capsule can play a double catalytic role as a H-bond catalyst, for the initial activation of the carbonyl substrate, and as a Bronsted acid catalyst, for the dehydration of the intermediate alcohol.