By Ilya Prigogine
A part of a sequence dedicated to supporting the reader receive basic information regarding a wide selection of issues in chemical physics. Its target is to offer entire analyses of matters of curiosity and to inspire the expression of person issues of view.
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Extra resources for Advances in Chemical Physics, Vol.70 Part 1, Evolution of Size Effects in Chemical Dynamics (Wiley 1988)
58. Rodgers, M. ; Armentrout, P. B. Mass Spectrom. Rev. 2000, 19, 215. Staley, R. ; Beauchamp, J. L. J. Am. Chem. Soc. 1975, 97, 5920. Woodin, R. ; Beauchamp, J. L. J. Am. Chem. Soc. 1978, 100, 501. ; Rodgers, M. T. J. Phys. Chem. A 2002, 106, 9718. ; Rodgers, M. T. Int. J. Mass Spectrom. 2000, 195/196, 439. ; Price, D. ; Armand, M. ; Howells, W. S. Phys. Rev. Lett. 2000, 84, 5536. ; Smith, G. D. Macromolecules 2006, 39, 1620. Blint, R. J. J. Electrochem. Soc. 1995, 142, 696. Fuoss, R. ; Kraus, C.
This position is preferred in comparison to a structure where Li interacts more directly with a single phenyl ring. Comparing Na+ and Li+, with sulfonates, phosphonates, and carboxylates, the pair energy is consistently about 17% larger for the smaller Li+. Comparing sulfonates, phosphonates, and carboxylates, for all anion substituents, the interaction with Na+ and Li+ is always weakest for sulfonates, intermediate for phosphonates and strongest for carboxylates. The borates considered show weaker interaction with Na+ and Li+ cations than all other anions.
ACS Symposium Series; American Chemical Society: Washington, DC, 2012. ch002 These three effects are actually quite similar for different ionic species and that observation allows us to make use of the 0 K/vacuum ab initio energies with no solvation, temperature or dielectric constant effects, to compare different ions for their propensity to aggregate. In this crude way, we can use Gaussian03 as a design tool to select ions worthy of ionomer synthesis. Table 6 lists the ab initio vacuum interaction energies for four ion states of interest relative to the free (isolated ions).
Advances in Chemical Physics, Vol.70 Part 1, Evolution of Size Effects in Chemical Dynamics (Wiley 1988) by Ilya Prigogine