A Molecular Orbital Study on the Ternary Complex of Tetranactin, NH⁺₄ and SCN^-

Abstract

The ternary complex of tetranactin, NH⁺₄ and SCN^- was studied from an ab initio quantum chemical point of view. When NH⁺₄ is inserted into tetranactin, the interaction energy is -109.0 kcal/mol. When SCN^- interacts with the tetranactin-NH⁺₄ complex, the interaction energy is -49.4 kcal/mol. This value isalmost entirely due to the electrostatic interaction between SCN^- and NH⁺₄. Therefore the interaction energy on ternary complex formation will be over -158.4 kcal/mol. The ternary complex of tetranactin, NH⁺₄ and an uncoupler such as picric acid or SF6847 should be similar.