Theoretical Study of the Tautomerization of Carmustine in A Biological Media As An Anti-Cancer Drug

Tautomers can be defined as isomers of single molecules existing in solutions or cells.tautomers have the ability to interchange due to numerous spontaneous arrangements ofchemical bonds, unlike chirality, whose molecules represent mirror images of enantiomersof one another. tautomerization of the carmustine mechanism as a potential anti-cancermedication was examined using the dft method. two conformational tautomerswere identified in the structure of carmustine, and the structure of both tautomers wasshown to consider the contribution of atom changes to carmustine conformation. itwas possible to obtain the relative energies b3lyp/6-311g++ (d,p), aug-cc-pvdz,and 6-311++g(2d,2p) basis sets. calculations of the highest occupied molecular orbital(homo), the lowest unoccupied orbital (lumo), and bandgap energies of structureswere performed while also obtaining the electronics parameters, electrophilicity,electronegativity, softness, and hardness in order to determine the compounds’reactivity within the biological medium. based on the results, the carmustine structureand both tautomer conformations showed stability, but t1 had greater stability than t2.