Global and Reactivity Descriptors Studies of Cyanuric Acid Tautomers in Different Solvents by using of Density Functional Theory (DFT)

Numbury Surendra Babu, Didugu Jayaprakash

Abstract: Density functional theory method was used to study HOMO-LUMO energies and global reactivity descriptors of cyanuric acid tautomers at level of B3LYP theory and 6-311++G (d, p) basis set. The effects of solvents on the tautomeric structure properties were studied by means of the self-consistent reaction-field (SCRF) method based on PCM. CA8 tautomer in gas phase, CA5 tautomer is in all solvents act as a hard acid because the higher the energy of the LUMO of an acid, the harder it is as an acid. The order of the stability of tautomers in gas phase CA11 - CA1> CA10 > CA3 > CA2 > CA6 > CA7 > CA4> CA5 > CA9 > CA8. According to electrophilicity index (), the tautomer CA8 is a good electrophile in gas phase and in solvents which is act as a good, more reactive, nucleophile.

Keywords: Cyanuric acid tautomers, HOMO-LUMO energy gap, chemical hardness and electrophilicity index