By Christopher J. Cramer, Donald G. Truhlar
ISBN-10: 0841214689
ISBN-13: 9780841214682
ISBN-10: 0841229805
ISBN-13: 9780841229808
content material: constitution and reactivity in aqueous answer : an summary / Christopher J. Cramer and Donald G. Truhlar --
program of continuum solvation versions according to a quantum mechanical Hamiltonian / J. Tomasi --
Solvation modeling in aqueous and nonaqueous solvents : new innovations 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 unfastened energies from a mixed quantum mechanical and continuum dielectric method / Carmay Lim, Shek Ling Chan, and Philip Tole --
exams of dielectric version descriptions of chemical cost displacements in water / Gregory J. Tawa and Lawrence R. Pratt --
Calculations of solvation unfastened 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 critical 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 ok. Schenter --
Ionization of acids in water / Koji Ando and James T. Hynes --
Water-assisted reactions in aqueous resolution / Jean-Louis Rivail, Serge Antonczak, Christophe Chipot, Manuel F. Ruiz-López, and Leonid G. Gorb --
Transition-state buildings from fuel part to resolution / J. Bertrán, J.M. Lluch, A. González-Lafont, V. Dillet, and V. Pérez --
Probing solvation via 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 : knowing the results 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 artificial 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 brought on 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 parts, curvature, and molecular dynamics : use of the Kirkwood superposition approximation to gather solvent distribution capabilities from fragments / Robert B. Hermann --
remedy 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 : contemporary 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 method / 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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Additional resources for Structure and Reactivity in Aqueous Solution. Characterization of Chemical and Biological Systems
Example text
STORERETAL. ch003 The reaction has demonstrated synthetic utility (50-52). The Claisen rearrangement has the additional distinction of being one of the few electrocyclic reactions which has been demonstrated to occur in a biosynthetic pathway; in particular, the rearrangement of chorismic acid to prephenic acid, catalyzed by the enzymatic influence of chorismate mutase, plays a role in the shikimic acid pathway of primary plant metabolism (53-55) This has prompted the development of antibodies capable of catalyzing the Claisen rearrangement (56,57).
A l l geometries fully optimized, all charges at the same level of theory. Reference (61). Note that this report (61) typographically interchanged the charges for the chair TS and the starting ether, as made clear in reference (63). Those errors were included in Table III of reference (76). Reference (63). SMJC geometry optimized in solution, all others are frozen gas-phase structures. ; ACS Symposium Series; American Chemical Society: Washington, DC, 1994. 3. STORER ET AL. Solvation Modeling in Aqueous & Nonaqueous Solvents Table 4.
ACS Symposium Series; American Chemical Society: Washington, DC, 1994. 3. STORER ET AL. ch003 solute polarization in the transition state was calculated by Gao to account for 35% of the rate acceleration, in good agreement with the SM2 results. Although the study of Severance and Jorgensen does not explicitly account for solute polarization, charges derived from HF/6-31G* calculations appear to be systematically too large, and thus to some extent they mimic intrinsic incorporation of polarization effects.
Structure and Reactivity in Aqueous Solution. Characterization of Chemical and Biological Systems by Christopher J. Cramer, Donald G. Truhlar
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