Solvation Analysis of Halogenated 4-Oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
Solvation analysis have been carried out for 3-bromomethyl-4-oxohnidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide, 3-chloromethyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide and 3-fluromethyl-4-oxoimidazo[5,1-d][1,2,3,5[tetrazine-8-carboxamide in polar and non-polar solvents having a wide range of dielectric constants. The test set consists of water, ethyl alcohol, methyl alcohol, chlorobenzene, chloroform, benzene and carbon tetrachloride. The physical properties of the systems, such as free energies, electrostatic interaction, cavitation energy and induced dipole moments are discussed. Quantum mechanical self consistent fields explain the properties of the compounds satisfactorily.