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

By Christopher J. Cramer, Donald G. Truhlar

content material: constitution and reactivity in aqueous resolution : an summary / Christopher J. Cramer and Donald G. Truhlar --
software of continuum solvation types in keeping with a quantum mechanical Hamiltonian / J. Tomasi --
Solvation modeling in aqueous and nonaqueous solvents : new ideas and a reexamination of the Claisen rearrangement / Joey W. Storer, David J. Giesen, Gregory D. Hawkins, Gillian C. Lynch, Cristopher J. Cramer, Donald G. Truhlar, and Daniel A. Liotard --
Solvation loose energies from a mixed quantum mechanical and continuum dielectric method / Carmay Lim, Shek Ling Chan, and Philip Tole --
assessments of dielectric version descriptions of chemical cost displacements in water / Gregory J. Tawa and Lawrence R. Pratt --
Calculations of solvation loose energies in chemistry and biology / A. Warshel and Z.T. Chu --
Simulated water constitution / E. Clementi and G. Corongiu --
The dissociation of water : research of the CF1 relevant strength version of water / Anna Nyberg and A.D.J. Haymet --
Nonequilibrium solvation for an aqueous-phase response : kinetic isotope results for the addition of hydrogen to benzene / Bruce C. Garrett and Gregory okay. Schenter --
Ionization of acids in water / Koji Ando and James T. Hynes --
Water-assisted reactions in aqueous answer / Jean-Louis Rivail, Serge Antonczak, Christophe Chipot, Manuel F. Ruiz-López, and Leonid G. Gorb --
Transition-state constructions from fuel part to resolution / J. Bertrán, J.M. Lluch, A. González-Lafont, V. Dillet, and V. Pérez --
Probing solvation through alcohols and water with 7-azaindole / F. Gai, R.L. wealthy, Y. Chen, and J.W. Petrich --
Theoretical versions of anisole hydrolysis in supercritical water : realizing the consequences of strain on reactivity / Susan C. Tucker and Erin M. Gibbons --
Simulating solvent results on reactivity and interactions in ambient and supercritical water / Jiali Gao and Xinfu Xia --
issue research of solvent results on reactions : program to the Claisen rearrangement / Joseph J. Gajewski and Nancy L. Brichford --
Claisen rearrangement of allyl vinyl ether : laptop simulations of results of hydration and multiple-reactant conformers / Daniel L. Severance and William L. Jorgensen --
Case reports in solvation of bioactive molecules : amiloride, a sodium channel blocker, and [beta]-cyclodextrin, an enzyme mimic / Carol A. Venanzi, Ronald A. Buono, Victor B. Luzhkov, Randy J. Zauhar, and Thomas J. Venanzi --
Designing man made receptors for shape-selective hydrophobic binding / Craig S. Wilcox, Neil M. Glagovich, and Thomas H. Webb --
Hydrophobic and antihydrophobic results on natural reactions in aqueous answer / Ronald Breslow --
Enforced hydrophobic interactions and hydrogen bonding within the acceleration of diels-alder reactions in water / Wilfried Blokzijl and Jan B.F.N. Engberts --
impression of triggered water dipoles on computed homes of liquid water and on hydration and organization of nonpolar solutes / Daniel Van Belle, Martine Prévost, man Lippens, and Shoshana J. Wodak --
Hydrophobic interactions from floor components, curvature, and molecular dynamics : use of the Kirkwood superposition approximation to collect solvent distribution services from fragments / Robert B. Hermann --
therapy of hydration in conformational power calculations on polypeptides and proteins / Harold A. Scheraga --
Hydrophobic-hydrophilic forces in protein folding / A. Ben-Naim --
Molecular dynamics simulations of DNA and protein-DNA complexes together with solvent : fresh development / D.L. Beveridge, K.J. McConnell, R. Nirmala, M.A. younger, S. Vijayakumar, and G. Ravishanker --
interplay of a version peptide with a water-bilayer process / A. Pohorille and M.A. Wilson --
A molecular version for an electron-transfer response on the water-1,2-dichloroethane interface / Ilan Benjamin.

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Extra resources for Structure and Reactivity in Aqueous Solution. Characterization of Chemical and Biological Systems

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Optimized parameters for the Claisen SM4-SRP models (distances are in Angstroms, charges in electronic charge units, and surface tensions in cal mol" À ) 1 n-Hexadecane Water Parameter H C 0 H C Ο P? 400 Rs(2) Table 2. Calculated SM4-SRP and experimental free energies of solvation (kcal/mol) for hydrocarbons, aldehydes, and ethers Water «-Hexadecane Calculated Calculated ENP CDS Total Expt. ENP CDS Total Expt. ; ACS Symposium Series; American Chemical Society: Washington, DC, 1994. 38 STRUCTURE AND REACTIVITY IN AQUEOUS SOLUTION Table 2.

However, we also use eq. 8 as a starting point for polyatomic solutes, in which case qi is not an integer. In the multicenter case, a is determined numerically, following the dielectric screening model introduced by Still et al. (27). In this procedure aj is chosen so that the Gp derived as in a monatomic case is equal to the Gp obtained by integrating about the atom the difference in the electronic free energy density fields of the charge distribution isolated in a vacuum and immersed in the dielectric solvent.

Finally, transition state ν refers to an "aromatic" transition state. This term was coined by Dewar to refer to a pericyclic transition state which (i) has roughly equal bond making and bond breaking and (ii) enjoys significant resonance stabilization from the mixing of the various molecular orbitals playing a significant role in the rearrangement even though the interfragment separation is large compared to the biradicaloid case i (65). Since the aromatic M O ' s are delocalized, such a transition state may or may not be zwitterionic (and therefore synonymous with iv), but it is not a diradical.

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