GAS-PHASE PROTOLYSIS BETWEEN A NEUTRAL BRONSTED ACID AND A NEUTRAL BRONSTED BASE

In order to connect the intrinsic basicity and acidity scales neutral molecules with high basicity and acidity are studied by density functi onal. theory (B3LYP). Where placing the adequate molecules together th ey would undergo an intrinsic protolysis, and spontaneously the corres ponding conjugate acid and base would be generated by a proton transfe r process. Our accurate theoretical results bring forward, for the fir st time, evidence of the above-mentioned type of reactions, and they a lso show the excellent correlation of both the intrinsic basicity and acidity scales, which were determined independently. (C) 1998 Elsevier Science B.V. All rights reserved.