The Study of Electronic and Spatial Structure of Some Derivatives of 5-Phosphoranylidenbarbituric Acid and 5-Phosphoranylidenthiobarbituric Acid

Abstract

Barbituric acid derivatives are known to participate in fortnation of ordered supramolecular structures with other pyrimidine dcrivatives. The properties of such species are dctumined by the structure and specific features of molecules which are the building blocks of such arrangements. Here, the results of MNDO study of spatial and electronic structure of a number of derivatives of 5-phosphoranylidenbarbituric acid (I) and S-phosphoranylidenthiobarbituric acid(11) arc presented (the substituents at P are: H, Me, Et, Ph; the substituents at N are: H, t-Bu, OH).