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

Subashchandrabose, S.; Thanikachalam, V.; Manikandan, G.; Saleem, H.; ERDOĞDU, YUSUF

doi:10.1016/j.saa.2015.12.005

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

Atıf İçin Kopyala

Subashchandrabose S., Thanikachalam V., Manikandan G., Saleem H., ERDOĞDU Y.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.157, ss.96-103, 2016 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 157
Basım Tarihi: 2016
Doi Numarası: 10.1016/j.saa.2015.12.005
Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.96-103
Gazi Üniversitesi Adresli: Hayır

Özet

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. (C) 2015 Elsevier B.V. All rights reserved.