Structure and Reactivity in Aqueous Solution: by Christopher J. Cramer, Donald G. Truhlar

By Christopher J. Cramer, Donald G. Truhlar

Offers severe experimental experiences and cutting-edge theoretical analyses of natural reactions within which the position of the aqueous atmosphere is very transparent. Examines equilibrium and nonequilibrium solvent results for a number of chemical tactics. presents an summary of the scope and software of the current extensive array of modeling ideas for mimicking aqueous resolution. contains distinct reports of the hydrophobic impact because it affects protein folding and natural reactivity. Examines the impression of aqueous solvation on organic macromolecules and interfaces.

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Extra info for Structure and Reactivity in Aqueous Solution: Characterization of Chemical and Biological Systems (ACS Symposium Series)

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7) Using CW, we then count the number of spherical polygons, calculate the interior angles of each junction point vertex and add these to the sum of the interior angles of the intersection-centered vertices for the spherical polygons, the sum of the unused quantities in step 6. With this information, the contribution to A i from spherical polygons can be calculated. Finally, by subtracting the surface area embedded in spherical caps, spherical cap sections, and spherical polygons, we obtain the exposed surface area of sphere i in a set of spheres.

The interaction of the solute with the dielectric continuum is treated by classical electrostatics using partial charges on solute atoms, calculated either by Mulliken analyses (11-13) of neglect-ofdiatomic-overlap (14-17) (NDDO) electronic wave functions or by new class IV charge models (18) based on semiempirical mappings of quantum mechanically derived partial charges. The general framework of the S M J C models is described extensively elsewhere, especially in overviewing (7,19,20) the SM2 and SM3 models, so this basis is reviewed only briefly here.

This analysis relies, however, on a somewhat dubious interpretation (72) of the molecular hypersurface. , the oxygen atom is replaced by a methylene group), inclusion of dynamical correlation suggests there to be only a single reaction path (75). A conservative interpretation of all of these results taken together is that the nature of the Claisen rearrangement transition state is quite sensitive to external perturbations, whether those perturbations be in the form of structural modifications of the parent allyl vinyl ether fragments or in the form of differences in environmental conditions such as introducing or changing a solvent.

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