Spectroscopic Studies of Solvent-solute Interactions
Author: Heather Ann Schaeffer
Publisher:
Published: 1996
Total Pages: 148
ISBN-13:
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Author: Heather Ann Schaeffer
Publisher:
Published: 1996
Total Pages: 148
ISBN-13:
DOWNLOAD EBOOKAuthor: Thomas R. Stengle
Publisher:
Published: 1971
Total Pages: 22
ISBN-13:
DOWNLOAD EBOOKThe primary object of the research was the elucidation of the solvation of halide ions in mixtures of water with dipolar aprotic solvents. Preliminary results on chloride ion had indicated that there was no preferential solvation of the ion DMSO-H2O mixtures, however, the contact solvation shell of the ion did contain an excess concentration of water in CH3CN-H2) mixtures. The presence of excess solvating water in the CH3CN-H2O system was found to be due to the large activity coefficient of water in that solvent mixture. The reasons for the lack of an intrinsic preference of the halide ion for water have been explored. (Author).
Author: Jongwan Yu
Publisher:
Published: 1993
Total Pages: 452
ISBN-13:
DOWNLOAD EBOOKAuthor: Mohammad Reza Poopari
Publisher:
Published: 2014
Total Pages:
ISBN-13:
DOWNLOAD EBOOKMy PhD thesis work is centered on developing a suitable approach to account for solvent effects in solution spectroscopic measurements and on providing significant insights into the intermolecular interactions between chiral solute and solvent, in particular water, molecules. Vibrational absorption (VA) and vibrational circular dichroism (VCD) spectroscopic techniques have been used as the main experimental tools to study conformational distributions and most importantly solute-solvent interactions of a number of prototype chiral molecules in several common solvents. The spectral window from 800 cm-1 to 1800 cm-1 was used for data acquisition. Aqueous solutions, both normal and deuterated water, and organic solvents such as methanol, dimethyl sulfoxide, and chloroform were used. Complementary optical rotatory dispersion measurements have also been carried out. Density functional theory has been employed to perform all calculations for conformational searches, geometry optimizations, VA, VCD, UV, and ECD intensities, and spectral simulations. To account for effects of water solvent, a clusters-in-a-liquid approach has been proposed. Molecular dynamics simulations and radial distribution function calculations have also been carried out to identify the representative hydration clusters, i.e. chiral solute-(water)N. Initial conformational analyses have been done using small basis set like 6-31G(d), which is a compromise between accuracy and computational cost. For final calculations, several larger basis set like 6-31++G(d,p), 6- 311++G(d,p), cc-pVTZ, and aug-cc-pVTZ, have been used and the specific choices depend on the size and complexity of systems under the investigation. Geometries of the molecular systems of interest have been evaluated in the gas phase and in bulk solvent using the implicit solvation polarization continuum model, while the related geometries of the explicit hydration clusters of the targeted chiral molecules have been similarly evaluated. My thesis work shows that inclusion of both explicit and implicit solvent effects simultaneously is essential to interpret the experimental VA and VCD spectra whenever strong hydrogen-bonding interactions are expected between chiral solute and solvent molecules. When no strong solvent-solute hydrogen-bonding interactions are expected, it was found that the gas phase monomer model is adequate but not optimal for spectral interpretations and the inclusion of the implicit bulk water environment is highly recommended.
Author: Mamantov
Publisher: Springer Science & Business Media
Published: 2012-12-06
Total Pages: 322
ISBN-13: 1461339820
DOWNLOAD EBOOKThis book consists of contributions by participants in the Symposium "Spectroscopic and Electrochemical Characterizat.ion of Solute Species in Non~Aqueous Solvents" which took place at the American Chemical Society Meeting, Division of Analytical Chemistry, August 31 and September I, 1976, San Francisco, California. The manuscripts were submitted to the editor during the first half of 1977 and, in most cases, represent reviews of selected research topics in the broad area of characterization of solute species in non~aqueous solvents. In organizing this Symposium, I attempted to bring together a significantly large group of research workers involved in spectro scopic and electrochemical studies in the three large classes of non-aqueous solvents ~ organic solvents, covalent inorganic sol vents and molten salts. The experimental apprcaches and problems, such as avoidance of traces of moisture and oxygen, are frequently similar for all types of non-aqueous solvents. It is hoped that this volume will be useful to all concerned with chemistry in non-aqueous solvents. Gleb l>lamantov , Contents 1. IDENTIFICATION AND SYSTEMIZATION OF SOLVENT PROPERTIES INVOLVED IN THE LIGAND SUBSTITUTION KINETICS OF LABILE COMPLEXES OF NICKEL(II) J. F. Coetzee, D. Frollini, C. G. Karakatsanis, E. J.
Author: Wolfgang Linert
Publisher: Springer Science & Business Media
Published: 2012-12-06
Total Pages: 224
ISBN-13: 3709161517
DOWNLOAD EBOOKMost organic molecules retain their integrity when dissolved, and even though in such cases the effects exerted by solvents are, in the language of the coordination chemist, of the "outer sphere" kind, the choice of solvent can be critical to the successful outcome of an operation or preparation. Solubilities of reactants and products must be taken into account, and even if the organic principals in the reactions retain their integrity, many of the reagents are electrolytes, and their state of aggregation will affect their reactivity. In testifying to the importance of understanding solute-solvent interactions I draw attention to a large class of inorganic species for which the involvement in the chemical and physical properties by the solvent is even more deeply seated. It is comprised by the large body of metal atoms in low oxidation states for which solvent molecules intervene as reagents. At the same time, because the ions carry charges, the effects arising from outer sphere interactions are usually greater than they are for neutral molecules. To cite an example: when FeCb(s) is dissolved in water to form a dilute - say O. OlO- solution there is a complete reorganization of the coordination sphere of the cation. Whereas in the solid each cation is surrounded by six chloride ions, in the solution the dominant form is [Fe(H20)6]3+ followed by [Fe(H20)sCI]2+, [Fe(H20)4CI2]+, etc. in rapidly decreasing abundance.
Author: Daniel Lamon Morris
Publisher:
Published: 1995
Total Pages: 350
ISBN-13:
DOWNLOAD EBOOKAuthor: Erik de Bekker
Publisher:
Published: 2002
Total Pages: 129
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DOWNLOAD EBOOKAuthor: Nicholas V. Reo
Publisher:
Published: 1983
Total Pages: 264
ISBN-13:
DOWNLOAD EBOOKAuthor: Graeme Richard Smith
Publisher:
Published: 1983
Total Pages: 512
ISBN-13:
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