Search results for "Intermolecular"
showing 10 items of 396 documents
2-Amino-2-methyl-1,3-propanediol (ampdH2) as ligand backbone for the synthesis of cobalt complexes: Mononuclear Co(II), binuclear Co(II,III) and hexa…
2013
Abstract Three cobalt complexes have been synthesized using 2-amino-2-methyl-1,3-propanediol (ampdH2) and its Schiff base derivative ligands and structurally characterized. The three complexes 1, 2 and 3 are very different and consist of mononuclear Co(II), mixed-valence binuclear Co(II,III) and mixed-valence hexanuclear Co(II,III) complexes respectively. The properties of the coordinated donor atoms of the ligand play the predominant role in stabilizing the oxidation states of the cobalt centers. The presence of intermolecular hydrogen bonds in 1 via non-coordinating perchlorate ions lead to the formation of a 1D-Chain network while a sheet-like 2D network was observed in 3.
Synthesis of chiral oxazolidin-2-ones from N-alkoxycarbonyl amino epoxides: a computational studyElectronic supplementary information (ESI) available…
2002
threo-N-Alkoxycarbonylamino epoxides 5a–d, containing the oxazolidine moiety, were converted into trans-4,5-disubstituted-2-oxazolidin-2-ones 2 with total regio- and stereoselection by means of nucleophilic intramolecular attack of the carbamate moiety to the protonated oxirane ring. Theoretical calculations confirmed both the regioselection and the preference of the cyclocarbamation reaction vs. the intermolecular attack by the solvent, arising from different behaviour in comparison with the analogous iodonium ions.
Solvent Selection in Liquid Chromatography
2013
Abstract Many solvents can be used to prepare mobile phases in liquid chromatography. Also, mixtures of solvents at different ratios are used to modify the mobile phase properties. This can make solvent selection for method development a hard task, unless suitable guidelines are followed. This chapter summarizes the most common strategies used by skilled chromatographists in reversed-phase, normal-phase, and hydrophilic interaction liquid chromatography. 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…
Gas phase infrared multiple photon dissociation spectra of positively charged sodium bis(2-ethylhexyl)sulfosuccinate reverse micelle-like aggregates
2011
The capability of infrared multiple photon dissociation (IRMPD) spectroscopy to gain structural information on surfactant-based supramolecular aggregates has been exploited to elucidate intermolecular interactions and local organization of positively charged sodium bis(2-ethylhexyl)sulfosuccinate (AOTNa) aggregates in the gas phase. A detailed analysis of the stretching modes of the AOTNa CO and SO(3)(-) head groups allows one to directly probe their interactions with sodium counterions and to gain insight in their organization within the aggregate. Similarities and differences of the IRMPD spectra as compared to the infrared absorption spectrum of micellized AOTNa in CCl(4) have been analy…
Synthesis, structure and magnetic characterization of [Fe(bpp)2][Cu(pds)2]2·solv (solv=CH3CN and CH3OH)
2008
A novel salt of the Fe(II) cation [Fe(bpp)2]2+ (bpp = 2,6-bis(pyrazol-3-yl)pyridine) with the [CuIII(pds)2]- anion (pds = pirazine-2,3-diselenolate) formulated as [Fe(bpp)2][Cu(pds)2]2·3CH3CN has been prepared and characterized by single crystal X-ray diffraction and magnetic measurements. The salt presents a layered structure where cations and anions alternate along the b direction with many intermolecular short contacts between the cations and anions. The magnetic properties show that the Fe(II) cations [Fe(bpp)2]2+ present a high-spin S = 2 ground spin state with g = 2.073(1) and a zero field splitting (ZFS) of 7.7(1) cm-1 but no the expected spin transition at low temperatures. © 2008 E…
Mössbauer investigation of the photoexcited spin states and crystal structure analysis of the spin-crossover dinuclear complex [{Fe(bt)(NCS)(2)}(2)bp…
2006
The crystal structure of the complex [{Fe(bt)(NCS)(2)}(2)bpym] (1) (bt=2,2'-bithiazoline, bpym=2,2'-bipyrimidine) has been solved at 293, 240, 175 and 30 K. At all four temperatures the crystal remains in the P space group with a=8.7601(17), b=9.450(2), c=12.089(3) A, alpha=72.77(2), beta=79.150(19), gamma=66.392(18) degrees , V=873.1(4) Angstrom(3) (data for 293 K structure). The structure consists of centrosymmetric dinuclear units in which each iron(II) atom is coordinated by two NCS(-) ions in the cis position and two nitrogen atoms of the bridging bpym ligand, with the remaining positions occupied by the peripheral bt ligand. The iron atom is in a severely distorted octahedral FeN(6) e…
Intermolecular interaction energies and magnetic properties of spin-isolated multinuclear CuII complexes
2020
Dinuclear CuII complexes with 3,5-dinitrobenzoates and 2,2′-bipyridine (2) or 1,10-phenanthroline (3) were synthesized and characterized. A complete energy framework analysis using the HF/3-21G energy model was performed which found that dispersion forces and C—H...O interactions are responsible for the crystal structure features. The magnetic properties of the complexes show a weak magnetic exchange between spins, resulting in low exchange constants of −2.72 (1) cm−1 and −1.10 (1) cm−1 for complexes (2) and (3), respectively. This results from the low overlap between magnetic orbitals induced by 3,5-dinitrobenzoate bridges and the arrangement of the magnetic orbitals. Consequently, the din…
Guest-dependent single-ion magnet behaviour in a cobalt(ii) metal-organic framework.
2015
Single-ion magnets (SIMs) are the smallest possible magnetic devices for potential applications in quantum computing and high-density information storage. Both, their addressing in surfaces and their organization in metal-organic frameworks (MOFs) are thus current challenges in molecular chemistry. Here we report a two-dimensional 2D MOF with a square grid topology built from cobalt(ii) SIMs as nodes and long rod-like aromatic bipyridine ligands as linkers, and exhibiting large square channels capable to host a large number of different guest molecules. The organization of the cobalt(ii) nodes in the square layers improves the magnetic properties by minimizing the intermolecular interaction…
Nucleation phenomena in polymeric systems
1995
Materials formed from long flexible macromolecules differ from their small-molecule analogs, because corresponding collective length scales are distinctly larger and many dynamical phenomena are very much slower; in addition, the variation of chain length N yields a control parameter that leaves intermolecular forces invariant, but allows a stringent test of theories. These concepts are exemplified in a discussion of nucleation barriers for symmetrical polymer (A, B)-mixtures (chain lengths NA = NB = N) near the critical temperature Tc, and for symmetrical block copolymers near the (fluctuation-induced) first order transition between the disordered melt and the lamellar mesophase. While in …
Structural and dynamical characterization of melt PEO–salt mixtures
2002
Abstract Salt doped poly ethylene oxide (PEO) mixtures were investigated by means of both small angle neutron scattering and QENS techniques aiming to characterize morphological and dynamical features in the melt state. These experimental evidences provide support to the proposed heterogeneous scenario for polymer electrolytes. In particular, the existence of PEO–cation complexes is proposed to play a major role in intramolecular cooperation and intermolecular transient crosslinks, which affects the mixture properties.