Search results for "Intermolecular"
showing 10 items of 396 documents
The conformational polymorphism and weak interactions in solid state structures of ten new monomeric and dimeric substituted dibenzyldimethylammonium…
2009
In this study, ten new dibenzyldimethyl/ethyl ammonium chloridopalladate(II) compounds with five different cations and two anions have been synthesized and a simple method for a synthesis, in which hydrochloric acid solutions are used, has been described. Furthermore, twelve structures including two polymorphs have been obtained from hydrochloric and methanol/acetonitrile solutions. The anion–cation and cation–cation interactions of the synthesized compounds have been studied mainly by means of single X-ray diffraction in order to study the effects of varying either the anion or the cations in these QA2PdCl4 and QA2Pd2Cl6 salts. The results indicate that the effects of intermolecular cation…
Self-Assembly of the Hexabromorhenate(IV) Anion with Protonated Benzotriazoles: X-ray Structure and Magnetic Properties
2014
Two novel ReIV compounds of formulas [HBTA]2[ReIVBr6] (1) and [HMEBTA]2[ReIVBr6] (2) [BTA = 1H-benzotriazole and MEBTA = 1-(methoxymethyl)-1H-benzotriazole] have been synthesized and magneto-structurally characterized. 1 and 2 crystallize in the triclinic system with space group P1̅. In both compounds, the rhenium ion is six-coordinate, bonded to six bromo ligands in a regular octahedral geometry. Short ReIV–Br···Br–ReIV contacts, π–π stacking, and H-bonding interactions occur in the crystal lattice of both 1 and 2, generating novel supramolecular structures based on the ReIV. The different dispositions of the cations and the intermolecular Br···Br contacts in 1 and 2 play an important stru…
Single-Component Magnetic Conductors Based on Mo3S7 Trinuclear Clusters with Outer Dithiolate Ligands
2004
A trinuclear cluster complex containing the Mo(3)S(7) central unit coordinated to dithiolate ligands, in particular the organic dmit (1,3-dithia-2-thione-4,5-dithiolate) anion, has been used to prepare a single-component molecular conductor formed by the threefold symmetry magnetic building block Mo(3)S(7)(dmit)(3) (1). The [Mo(3)S(7)(dmit)(3)](2)(-) ([1](2)(-)) diamagnetic anion forms dimers by interaction between the electrophilic cluster axial sulfur atoms and the sulfur atoms of the outer dithiolate ligand. Additional contacts between adjacent dmit ligands result in chain formation. The two-electron oxidation of [1](2)(-) yields to a three-dimensional molecular solid formed by neutral M…
Structure, energy and charge transport in two-dimensional crystals of cyanine dyes
1993
Abstract In order to develop systems with controlled energy or charge transfer across molecular dimensions it is highly desirable to build two-dimensional crystals of functional dye molecules: they can be addressed from the third dimension and the lateral intermolecular interactions can be well characterized due to a fixed and defined geometry. In an effort to study these possibilities we prepared crystals of different, negatively charged cyanine dyes, formed after adsorption from a water subphase to a positively charged monolayer. These crystals are one monolayer thick, of uniform dimensions between 10 and 100 μm (depending on nucleation conditions) and of rectangular shape. Single crystal…
Solvent selection in liquid chromatography
2017
Many solvents and additives are used to prepare mobile phases in liquid chromatography (LC). Also, mixtures of solvents at different ratios are used to modify the mobile-phase properties. This can make solvent selection for method development a puzzling task, unless suitable guidelines are followed. This chapter summarizes the most common strategies used by skilled chromatographers in reversed-phase, normal-phase, and hydrophilic interaction LC. These are based on considerations about the global polarity of solutes, stationary phase, and mobile phase, which determine the elution strength, and on the particular profile of the contributions of intermolecular interactions to the global polarit…
Carnosine Inhibits Aβ42Aggregation by Perturbing the H-Bond Network in and around the Central Hydrophobic Cluster
2013
Aggregation of the amyloid-β peptide (Aβ) into fibrillar structures is a hallmark of Alzheimer's disease. Thus, preventing self-assembly of the Aβ peptide is an attractive therapeutic strategy. Here, we used experimental techniques and atomistic simulations to investigate the influence of carnosine, a dipeptide naturally occurring in the brain, on Aβ aggregation. Scanning force microscopy, circular dichroism and thioflavin T fluorescence experiments showed that carnosine does not modify the conformational features of Aβ42 but nonetheless inhibits amyloid growth. Molecular dynamics (MD) simulations indicated that carnosine interacts transiently with monomeric Aβ42 by salt bridges with charge…
About the evaluation of the local kinetic, potential and total energy densities in closed-shell interactions
2001
Abstract The local kinetic G( r ) , potential V( r ) and total E( r ) energy densities, calculated at the critical points of 37 H⋯F closed-shell interactions by quantum mechanical methods, have been compared to their estimated values obtained by using an approximate evaluation of G( r ) and the local form of the virial theorem. The results presented here show very small differences between the corresponding quantities, and therefore support the validity of the estimations. Thus, the equations used in this procedure provide useful information for topological studies of experimental electron densities, permitting the evaluation of those energetic properties from the modelling of the topologic…
The tandem Diels-Alder reaction between acetylenedicarboxyaldehyde and N,N'-dipyrrolylmethane. An ab initio study of the molecular mechanisms
1998
Abstract An extensive exploration at RHF/3-21G and RHF/6-31G ∗ levels of the potential energy surface for the tandem cycloaddition of acetylenedicarboxyaldehyde to N,N'-dipyrrolylmethane allows us to characterize the reaction pathways and the associated stationary points. The formation of the pincer and/or domino adducts can be described as a stepwise mechanism. The first step, associated with an intermolecular [4 + 2] cycloaddition, is the rate determining step and an azanorbornadiene intermediate is obtained. The second step is an intramolecular [4 + 2] cycloaddition. The formation of the pincer adduct is the step which kinetically controls the global process, due to the low barrier heigh…
Charge-density analysis of 1-nitroindoline: refinement quality using free R factors and restraints
2011
Nitramines and related N-nitro compounds have attracted significant attention owing to their use in rocket fuel and as explosives. The charge density of 1-nitroindoline was determined experimentally and from theoretical calculations. Electron-density refinements were performed using the multipolar atom formalism. In order to design the ideal restraint strategy for the charge-density parameters, R-free analyses were performed involving a series of comprehensive refinements. Different weights were applied to the charge-density restraints, namely the similarity between chemically equivalent atoms and local symmetry. Additionally, isotropic thermal motion and an anisotropic model calculated by …