Search Results - "hydrogen bond"

In the title compound, 0.638C23H16BrF3N2·0.362C23H17F3N2, the Br atom has been partially replaced by an H atom by reaction with NaH. In the crystal, pairwise C—H...Br hydrogen bonds link the molecules into centrosymmetric dimers, enclosing R22(16) ring motifs. A Hirshfeld surface analysis indicates...

Full description

In the title compound, C14H9FN2O, the dihedral angle between the imidazo–pyridine fused ring system and the pendant fluorophenyl ring is 53.77 (4)°. In the crystal, C—H...O and C—H...F hydrogen bonds link the molecules into a three-dimensional network. A Hirshfeld surface analysis of the crystal str...

Full description

A new form of the potential energy of the interaction of atoms is suggested taking into account the possibility that they have several classes of equilibria. The oscillation of a proton in the three-minimum potential is considered. The results obtained can be applied to the study of structural trans...

Full description

This study investigates the structural and energetic properties of hydrogen-bonded complexes between indole and a range of aliphatic, cyclic, and aromatic ketones using a combined vibrational spectroscopic and quantum-chemical approach. FTIR measurements in CCl₄ revealed redsh...

Full description

This study investigates C–H···O interactions between HTcO4 and aromatic amino acids (phenylalanine, tyrosine and tryptophan) through quantum- chemical calculations. The interaction energies calculations were combined with the analysis of molecular electrostatic potentials (MEP) to understand the nat...

Full description

The crystal structure of the hydrated form of 7-chloro-4-(4-methyl-1-piperazinyl)quinoline (<b>BPIP</b>) was determined by single-crystal X-ray diffraction analysis. This study revealed a one-dimensional supramolecular network stabilized by hydrogen bonding interactions between <b>...

Full description

Compounds containing the pentazolate anion (<i>cyclo</i>-N₅⁻) represent a distinctive group of energetic materials that have received extensive attention in recent years. <i>Cyclo</i>-N₅<sup>−</sup&...

Full description

The practical application of polyacrylic acid (PAA) hydrogels is limited by inadequate mechanical performance, necessitating innovative enhancement strategies. A synergistic enhancement approach was developed, integrating scleroglucan (SC) within PAA networks and employing sulfuric acid (SA) treatme...

Full description

We present the synthesis of new biuret complexes NH2CONHCONH2 (BU), PrBr3·2BU·4H2O (I) and HoBr3·2BU·4H2O (II), and the results of X-ray diffraction analysis. In the crystals of I and II we find complex cations [Ln(H2O)4(BU)4]3+ (Ln = La, Gd) and uncoordinated halogenide ions existing in the externa...

Full description

Two-dimensional energetic materials (2DEMs), characterized by their exceptional interlayer sliding properties, are recognized as exemplar of low-sensitivity energetic materials. However, the diversity of available 2DEMs is severely constrained by the absence of efficient methods for rapidly predicti...

Full description

The title compound, C19H14N2O3, features competition and interplay of a range of weak interactions, which actualize under the absence of conventional hydrogen-bond donors. Two kinds of stacking interactions, namely slipped antiparallel interactions of cyanophenyl groups as well as quinoline and carb...

Full description

The structures of three 4-methylpyridinium tetrahalogenidoaurate(III) halides, one also including a dichloroiodate(I) anion, are presented. Bis(4-methylpiperidinium) tetrabromidoaurate(III) bromide, (4-Me-pipH)2[AuBr4]Br, 1, crystallizes in space group C2/c with Z = 4. The gold atom lies on the inve...

Full description

This study investigates the potential correlation between C—H···Br and N—H···Br hydrogen bonds in CH₃NH₃PbBr₃ over a broad temperature range (50–350 K), using a statistical analysis of molecular dynamics simulations. The analysis f...

Full description

The asymmetric unit of the title compound, C10H12N4O, consists of two independent molecules differing in the rotational orientation of the 2-azidoacetamido group. In the crystal, inspection of the contacts of the methyl groups shows an intramolecular H...O distance of 2.47 Å in one molecule and inte...

Full description

The manganese(II) coordination compound, [Mn(C8H13S2O2)2(H2O)2], with two bidentate α-lipoate ligands and two coordinating water molecules, has been structurally characterized. The cantral MnII atom lies on a crystallographic twofold rotation axis and adopts a distorted octahedral coordination envir...

Full description

The use of modern computer methods in aspects of quantum chemistry and systematic analysis of their results give an idea of the reactivity of organic compounds, as well as to understand the essence of known experimental data, correct predictions, and quantitative estimates. Undoubtedly, theoretical...

Full description

Polymers containing fragments of benzyl alcohol and phenols were synthesized by chemical modification of homo- and copolymers of 4-vinylbenzylchloride-styrene. It was shown that these modified polymers inhibit the growth of test cultures of mold fungi.

The title compound, C19H15NO, contains a pyrene ring system, consisting of four fused benzene rings arranged in a planar configuration. In the crystal, intermolecular O—H...N hydrogen bonds link the molecules into infinite chains along the c-axis direction. π–π stacking interactions between the benz...

Full description

Introduction. Recently, IR spectroscopy has been increasingly used to identify various groups of biologically active substances (BAS) in plant objects. It is known that plants are capable of accumulating various BAS. Currently, there is no reliable, complete and accessible database of IR spectra of...

Full description

Hydrogen bond interactions significantly affect the coumarin-153’s (C153) photophysics, including its ability to act as a donor of weak hydrogen bonds via its 14 C–H bonds and as an acceptor via its O atoms in the ester and the carbonyl groups, as well as via its F atom in the trifluoromethyl group....

Full description