Property estimation methods computer-aided

In another example, Chavali et al. demonstrated that 2D connectivity indices can give good structure/property correlations in molybdenum-catalyzed epoxidation [53,54]. They used the Computer Aided Molecular Design (CAMD) environment, a powerful computational tool used in product design. The method uses optimization techniques coupled with molecular design and property estimation methods, generating those molecular structures that match a desired set of properties. 

The key to improve the method of developing catalysts is to set up some quantitative catalytic relationships, with which one can make the developmental procedme become a combinational one of qualitative analyses, quantitative predictions and experiments. For some simple catalytic systems, without any pre-determined experiment, quantum chemistry can be used to estimate catalytic properties quantitatively. Unfortunately, up to now it is difficult to apply this method to the multicomponent catalytic systems. A certain amount of experiments is necessary to develop the multicomponent catalysts. But, how to decrease the amoimt of experiments noticeably is a matter to which researchers have paid great attention, it is also the problem to be solved in this paper. Hence, we proposed a novel computer-aided technique, by which the procedure of developing catalysts is transferred to an iterative or sequential one. 

Proper answers are rather complex, because different properties and conditions of a chemical system affect both equilibrium and reaction rate. Although the questions are related, no unified quantitative treatment yet exists, and to a large extent they are handled separately by the sciences of thermodynamics and reaction kinetics. Fortunately, with the help of thermodynamic and kinetics, the questions can be answered for many reactions with the aid of data and generalizations obtained by thermal, spectroscopic, and chromatographic measurements, and/or experimental computer chemistry, and the estimation methods of Benson [15]. 

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