Synthesis and spectral characterization of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)propane

•FT-IR and FT-Raman spectral studies•Vibrational behavior analysis•Molecular orbitals and their energies & occupancies•Study about band gap between alpha and beta MOs•Bond lengths verses bond order

Bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)propane (BAMTP) was synthesized and characterized by FT-IR and FT-Raman spectra. Gas phase structure of BAMTP was examined under density functional theory B3LYP/6-311 ++G(d, p) level of basis set, wherein the molecule was subjected to conformational analysis. Thus the identified stable structure utilized for the calculations such as geometry optimization, vibrational behavior, hyperpolarizability analysis, natural bond orbital analysis, band gap, chemical hard/softness and stability. Geometry of BAMTP has been discussed elaborately with related crystal data. The results found from experimental and theoretical methods were reported herewith.

Graphical abstractFrontier molecular (α → α* and β → β*) orbitals.Figure optionsDownload full-size imageDownload as PowerPoint slide