title: Synthesis and spectral characterization of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)propane.
abstract: 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.
authors.affiliation: Centre for Research and Development, PRIST University, Thanjavur, Tamil Nadu, 613403, India.
authors.forename: S
authors.initials: S
authors.lastname: Subashchandrabose
authors.affiliation: Dept. of Chemistry, Annamalai University, Annamalai Nagar, Tamil Nadu 608 002, India.
authors.forename: V
authors.initials: V
authors.lastname: Thanikachalam
authors.affiliation: Dept. of Chemistry, Annamalai University, Annamalai Nagar, Tamil Nadu 608 002, India.
authors.forename: G
authors.initials: G
authors.lastname: Manikandan
authors.affiliation: Dept. of Physics, Annamalai University, Annamalai Nagar, Tamil Nadu 608 002, India. Electronic address: saleem_h2001@yahoo.com.
authors.forename: H
authors.initials: H
authors.lastname: Saleem
authors.affiliation: Dept. of Physics, Ahi Evran University, 40040, Kirsehir, Turkey.
authors.forename: Y
authors.initials: Y
authors.lastname: Erdogdu
keywords: DFT; FT-IR; FT-Raman; MOT; NBO