THEORETICAL AND EXPERIMENTAL-STUDY ON THE REACTIONS BETWEEN THE AROMATIC ISOTHLOCYANATES AND THE EPSILON-AMINOCAPRONIC ACID

The first part of this paper consisted in a theoretical study of the o rtho-, meta- and para-tolyl isothiocyanates. Thus the total atomic cha rges and. the atomic orbital coefficients of the N, C and S atoms in t he isothiocyanic group were calculated, by using the EHT (extended Huc kel) molecular orbitals calculation method. The theoretical data sugge st that the studied isothiocyanates react with the nucleophilic reagen ts through the carbon atom of the isothiocyanic group. Experimentally thiourea derivatives of the (8) type are obtained in the reaction betw een the phenyl iso-thiocyanate, ortho-. meta- and paratolyl isothiocya nates, phenyl paraiodine - and parabromine-isothiocyanates with epsilo n-aminocapronic acid.