Conformational Stability and Vibrational Relaxation as a Function of Halogen Substitution in Benzene sulfonamides: A Theoretical Study

Abstract

AbstractStudying the vibrational energy flow within molecules can help us better understand their reactivity and facilitate the design of novel functional groups for potential drug candidates. This study examined the conformation of benzene sulfonamide in solvents and vacuum. Potential energy surfaces were computed for the two possible conformations, showing that the conformers’ stability varied with the medium. Additionally, the vibrational energy redistribution of halogen‐substituted benzene sulfonamide conformers was studied in solvents and vacuums. The lifetimes of the halogen stretching mode C−X (where X=F, Cl, or Br) in the substituted benzene sulfonamides were calculated and compared. The solvent and vacuum media lifetimes followed the order: C−Cl>C−Br>C−F. However, the degree of delocalization of vibrational energy was found to vary between them.