Schaad

The energy parameters used for the reference polyene by Hess and Schaad were developed on a strictly empirical basis. Subsequendy, Moyano and Paniagua developed an alternative set of reference bond energies on a theoretical basis. These values are shown... 

There are a number of other systems for eomparing the stability of eonjugated cyelie compounds with reference polyenes. For example, see L. J. Schaad and B. A. Hess, Jr., Pure Appl. Chem. 54 1097 (1982) J. Aihara, Pure Appl. Chem. 54 1115 (1982) K. Jug, J. Org. Chem. 48 1344 (1983) W. Griindler, Monatsh Chem. 114 155 (1983). 

The relative fluctuations in Monte Carlo simulations are of the order of magnitude where N is the total number of molecules in the simulation. The observed error in kinetic simulations is about 1-2% when lO molecules are used. In the computer calculations described by Schaad, the grids of the technique shown here are replaced by computer memory, so the capacity of the memory is one limit on the maximum number of molecules. Other programs for stochastic simulation make use of different routes of calculation, and the number of molecules is not a limitation. Enzyme kinetics and very complex oscillatory reactions have been modeled. These simulations are valuable for establishing whether a postulated kinetic scheme is reasonable, for examining the appearance of extrema or induction periods, applicability of the steady-state approximation, and so on. Even the manual method is useful for such purposes. 

For a treatise, see Schuster, P. Zundel, G. Sandorfy, C. The Hydrogen Bond 3 vols., North-Holland. Amsterdam, 1976. For a monograph, see Joesten, M.D. Schaad, L.J. Hydrogen... 

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