SYNTHESIS OR/AND SELECTION METHOD OF OPTIMIZED SOLVENTS FOR THE ACCELERATION OFDIELS-ALDER REACTION RATES
Abstract
BASED ON A RELATION BETWEEN REACTIONS RATE AND ACTIVITY COEFFICIENTS (Γ) AND, ON A COMPUTING METHOD OF ACTIVITY COEFFICIENTS (NAMED UNIFAC), SOLVENTS EFFECTS WERE STUDIED ON 2 DIELS-ALDER REACTIONS RATE AND GENERAL CONCLUSIONS CAME OUT. THESE CONCLUSIONS WERE PROVED AND EXTENDED TO 9 DIELS-ALDER REACTIONS WITH LITERATURE EXPERIMENTAL DATA. THE CONCLUSIONS ARE LISTED AS FOLLOWING: - THE RATE OF THE DIELS-ALDER REACTIONS INCREASES AS MUCH AS THE VAN DER WAALS SURFACE AREA (AW) DECREASES, AND AT THE SAME TIME, THE VAN DER WAALS VOLUME (VW) OF THE SOLVENT MOLECULE INCREASES. - THE RATE OF THE TWO REACTIONS IS MAINLY AFFECTED FROM THE SURFACE AREA (AW) AND NOT FROM THE SOLVENT MOLECULE VOLUME (VW). - CONSEQUENTLY THE SMALLEST THE SOLVENT MOLECULE IS AND SPHERIC OR COMPACT, THE MOST THE RATE OF THE REACTIONS INCREASES. THE ABOVE MENTIONED CONCLUSIONS ARE DESCRIBED WITH A MATHEMATICAL MODEL, AND THEIR PHYSICAL EXPLANATION HAVE BEEN DONE WITH A MECHANISTIC MODEL.
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