Spectroscopic (FT-IR and FT-Raman) and quantum chemical study on monomer and dimer of benznidazole from DFT and molecular docking approaches.

ABSTRACT: This work presents the quantum chemical calculations of the monomer and dimer of benznidazole using density functional theory (DFT) at the B3LYP/6-311++G(d,2p) level of theory. A one-dimensional potential energy surface scan was carried out across flexible bonds to find the minimum energy structure. The structure with minimum energy was taken as a monomer and dimer is constructed based on intermolecular hydrogen bonding N-H…O. The vibrational analysis was conducted by comparing the calculated FT-IR and FT-Raman spectra of the monomer and dimer with the experimental ones. The red shift in the spectra of amide and carbonyl functional groups indicates their involvement in intermolecular hydrogen bonding in crystal packing, while the other peaks showed good agreement with the experiment

SUBMITTER: Paneru TR 

PROVIDER: S-EPMC11800084 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature