Now showing items 1-10 of 1102
(Sociedade Brasileira de Química, 2010)
The effects of solvents on chemical phenomena is complex because there are various solute-solvent interaction mechanisms. Solvatochromism refers to the effects of solvents on the spectra of probes. The study of this ...
Relationship between solvation energy, chemical potential and hardness variations
Starting from a density functional theory (DFT) formalism describing the energy change from one ground state representing an isolated solute, to another one representing the same solute in the field of the solvent, it is ...
(INT UNION PURE APPLIED CHEMISTRY, 2009)
The effects of solvents on different chemical phenomena, including reactivity, spectroscopic data, and swelling of biopolymers can be rationalized by use of solvatochromic probes, substances whose UV-vis spectra, absorption, ...
Solvation dynamics of coumarin 153 in dimethylsulfoxide-water mixtures: Molecular dynamics simulations
(Amer Inst PhysicsMelvilleEUA, 2003)
Solvation of Coumarin 480 within nano-confining environments: Structure and dynamics
(American Institute of Physics, 2014-01)
Equilibrium and dynamical characteristics pertaining to the solvation of the fluorescent probe Coumarin 480 within different confining environments are investigated using molecular dynamics simulations. Three kinds of ...
Free energy calculation using Monte Carlo simulation
(Soc Brasileira QuimicaSao PauloBrasil, 1996)
Iso-solvation effects in mixtures of ionic liquids on the kinetics of a model SNAr reaction
The SNAr reaction between 1-chloro-2,4-dinitrobenzene and morpholine was used as a model system to study solvation effects in a series of mixtures involving imidazolium based ionic liquids. Iso-solvation regimes (i.e. a ...
Solvation of the morpholinium cation in acetonitrile. Effect of an anion
Ionic liquids (ILs) constitute a fast growing class of compounds finding multiple applications in science and technology. Morpholinium-based ILs (MBILs) and their mixtures with polar molecular co-solvents are interesting ...
Saddle-shaped macrocycle distortion and symmetry decrease in cobalt (II) meso-tetraphenylporphyrin: structure of a dichloromethane solvate and DFT calculations
(Elsevier BVAmsterdam, 2014-11)
Many studies about porphyrins have emerged in recent years, including studies using porphyrins as building blocks for supramolecular assemblies. Understanding new solid state forms of porphyrins and the elucidation of their ...
Activation of Electrophile/Nucleophile Pair by a Nucleophilic and Electrophilic Solvation in a SNAr Reaction
Nucleophilic aromatic substitution reactions of 4-chloroquinazoline toward aniline and hydrazine were used as a model system to experimentally show that a substrate bearing heteroatoms on the aromatic ring as substituent ...