The intramolecular nucleophilic substitution process modeling for the 2,1-benzisoxazole formation, using quantum-chemical modeling methods
The intramolecular nucleophilic substitution, corresponds the cyclization stage for the 2,1-benzisoxazolic cycle formation process in para-nitroclorinebenzene with phenilacetonitrile interaction reaction, was investigated, using semi-empirical quantum chemical modeling methods, both for isolated molecular structure, and with consideration of solvent effect. On the basis of obtained data, the formation mechanism of mentioned heterocycle was suggested