Search results for "hydrogen"
showing 10 items of 4254 documents
Role of C–H···Au and Aurophilic Supramolecular Interactions in Gold–Thione Complexes
2014
The role of noncovalent gold–hydrogen and aurophilic interactions in the formation of extended molecular systems of gold complexes was studied. Three new gold compounds with a heterocyclic thione ligand N-methylbenzothiazole-2-thione (mbtt), namely, [AuCl(mbtt)] (1), [AuBr(mbtt)] (2), and [Au(mbtt)2][AuI2]1–n[I3]n (3), were synthesized and characterized. The halide ligand had a considerable effect on the complex structures and thus to noncovalent contacts. Intermolecular C–H···Au and aurophilic Au···Au contacts were the dominant noncovalent interactions in structures 1–3 determining the supramolecular arrays of the gold complexes. In 1 and 2, unusual intermolecular C–H···Au gold–hydrogen co…
Influence of Cl/Br substitution on the stereochemical peculiarities of copper(I) pi-complexes with the 1-allyl-2-aminopyridinium cation.
2003
By using alternating-current electrochemical synthesis, crystals of the CuI π-complexes bis(1-allyl-2-aminopyridinium) di-μ-chloro-bis[chlorocopper(I)], (C8H11N2)2[Cu2Cl4] or [H2NC5H4NC3H5][CuCl2], and bis(1-allyl-2-aminopyridinium) di-μ-(chloro/bromo)-bis[(chloro/bromo)copper(I)], (C8H11N2)2[Cu2Br2.2Cl1.8] or [H2NC5H4NC3H5][CuBr1.10Cl0.90], have been obtained and structurally investigated. In each of the isostructural (isomorphous) compounds, the distorted tetrahedral Cu environment involves three halide atoms and the C=C bond of the ligand. Both compounds reside on inversion centres, and the dimeric [Cu2 X 4·2H2NC5H4NC3H5] units are bonded into a three-dimensional structure by N—H...X hyd…
Butene Isomerization and Double-Bond Migration on the H-ZSM-5 Outer Surface: A Density Functional Theory Study
2011
Isomerization of trans-but-2-ene to cis-but-2-ene and double bond migration of trans-but-2-ene to but-1-ene have been investigated by means of density functional theory calculations on a suitable model of H-ZSM-5 surface. The study has been afforded on outer surface sites by considering the hydroxyl group of either a SiO2(OH)2 or a AlO2H(OH)2 moiety. On these outer surface sites, one alkoxide species occurs as a stable intermediate both along the isomerization and double bond migration pathways. The latter process could also occur via a single-step mechanism, which involves a six-center transition state. The energy barriers of the outer surface processes above do not take any advantage by t…
2-Acylamino- and 2,4-bis(acylamino)pyrimidines as supramolecular synthons analysed by multiple non-covalent interactions. DFT, X-ray diffraction, and…
2012
Intermolecular interactions of ten 2-acylamino and 2,4-bis(acylamino)pyrimidines (7 of which are previously unknown) have been investigated by X-ray structural, quantum chemical (DFT), and NMR spectral methods. Especially the concentration dependencies of the (1)H NMR chemical shifts and titrations with other molecules capable of multiple hydrogen bonding provided useful information regarding their association via triple or quadruple hydrogen bonding, which is controlled by the conformational preferences of 2-acylamino- and 2,4-bis(acylamino)pyrimidines. On comparison of the properties of 2-acylamino- and 2,4-bis(acylamino)pyrimidines with the corresponding pyridines, an additional nitrogen…
Intermolecular hydrogen bonding H···Cl in crystal structure of palladium(II)-bis(diaminocarbene) complex
2018
Abstract The reaction of bis(isocyanide)palladium complex cis-[PdCl2(CNXyl)2] (Xyl=2,6-Me2C6H3) with excess of 4,5-dichlorobenzene-1,2-amine in a C2H4Cl2/MeOH mixture affords monocationic bis(diaminocarbene) complex cis-[PdClC{(NHXyl)=NHC6H2Cl2 NH2}{C(NHXyl)=NHC6H2Cl2NH2}]Cl (3) in moderate yield (42%). Complex 3 exists in the solid phase in the H-bonded dimeric associate of two single charged organometallic cations and two chloride anions according to X-ray diffraction data. The Hirshfeld surface analysis for the X-ray structure of 3 reveals that the crystal packing is determined primarily by intermolecular contacts H–Cl, H–H, and H–C. The intermolecular hydrogen bonds N–H···Cl and C–H···C…
Functional Enzyme Mimics for Oxidative Halogenation Reactions that Combat Biofilm Formation
2017
Transition-metal oxide nanoparticles and molecular coordination compounds are highlighted as functional mimics of halogenating enzymes. These enzymes are involved in halometabolite biosynthesis. Their activity is based upon the formation of hypohalous acids from halides and hydrogen peroxide or oxygen, which form bioactive secondary metabolites of microbial origin with strong antibacterial and antifungal activities in follow-up reactions. Therefore, enzyme mimics and halogenating enzymes may be valuable tools to combat biofilm formation. Here, halogenating enzyme models are briefly described, enzyme mimics are classified according to their catalytic functions, and current knowledge about th…
Determination of χ from liquid-liquid phase data in ternary polymer systems (solvent/polymer/polymer) with hydrogen bonding
2008
Two different models accounting for the dependences of χ and g interaction parameters on both temperature and composition have been applied to different ternary polymer systems (TPS) solvent(1)/polymer(2)/polymer(3). The ana- lyzed TPS have consisted on ten different polymer mixtures in chloroform as common solvent that can specifically interact via hydrogen bond. Experimental ternary phase diagrams determined by liquid chromatography were taken from literature. The application of the two models to the experimental data have served to obtain χij and gij interaction parameters for all the binary ij (ij = 12, 13, 23) interactions established between the three components of the system, with si…
Synthesis, properties and processability of a new class of semirigid liquid crystalline copolyesteramides
1995
Abstract A new family of semirigid main chain liquid crystalline polymers (LCPs), referred to as SBAN, characterized by fairly good processability and mechanical properties, and improved thermal resistance, have been synthesized by the melt polycondensation of sebacic acid (S), 4,4′-dihyhxybiphenyl (B), 4-aminobenzoic acid (A), and 2-hydroxy-6-naphthoic acid (N), in a wide range of compositions. The molar concentration of the A ahd N units, in these LCPs must be kept lower than ca 40 and 60%, respectively, in order to avoid the formation of homopolymeric blocks, which impair spinnability. The presence of A units grants the formation of hydrogen bonds between neighboring macromolecules, and …
Dynamics of weak interactions in the ligand layer of meta-mercaptobenzoic acid protected gold nanoclusters Au68(m-MBA)32 and Au144(m-MBA)40
2020
Atomically precise metal nanoclusters, stabilized and functionalized by organic ligands, are emerging nanomaterials with potential applications in plasmonics, nano-electronics, bio-imaging, nanocatalysis, and as therapeutic agents or drug carriers in nanomedicine. The ligand layer has an important role in modifying the physico-chemical properties of the clusters and in defining the interactions between the clusters and the environment. While this role is well recognized from a great deal of experimental studies, there is very little theoretical information on dynamical processes within the layer itself. Here, we have performed extensive molecular dynamics simulations, with forces calculated…
Structure Formation of Polymeric Building Blocks: Complex Polymer Architectures
2013
This chapter describes macromolecules with a complex structure, their defined aggregation in solution, their adsorption to surfaces, and their possible aggregation on surfaces. The term “complex structure” implies that the macromolecules show different, distinct structural elements or building blocks on a supra-atomic length scale. Key to understanding the complex structure of macromolecules, their aggregation, and adsorption to surfaces are intra- and intermolecular interactions such as van der Waals, electrostatic, π–π interactions, and hydrogen bonds.