FTIR, Raman and DFT studies on 2-[4-(4-ethylbenzamido)phenyl] benzothiazole and 2-[4-(4-nitrobenzamido)phenyl]benzothiazole supported by differential scanning calorimetry

Ünsalan O., Arı H., Altunayar Ünsalan Ç., Bolelli K., Böyükata M., Yalcin I.

JOURNAL OF MOLECULAR STRUCTURE, cilt.1218, 2020 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1218
  • Basım Tarihi: 2020
  • Doi Numarası: 10.1016/j.molstruc.2020.128454
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chimica, Compendex, INSPEC
  • Yozgat Bozok Üniversitesi Adresli: Evet

Özet

Molecular structures and vibrational wavenumbers of 2-[4-(4-ethylbenzamido)phenyl]benzothiazole (BSN-009) and 2-[4-(4-nitrobenzamido)phenyl]benzothiazole (BSN-011) were determined by quantum chemical calculations, Infrared and Raman spectroscopic techniques. Vibrational modes were assigned by potential energy distributions (PED). Potential energy scan and conformational analysis were performed. Energy gap, ionization potential, electron affinity and electronegativity descriptors have been obtained from frontier molecular orbitals (HOMO and LUMO). Molecular electrostatic potential (MEP) surfaces have also been plotted for predicting the chemical reactivity of both compounds. Additionally, Mulliken atomic charges were discussed. All calculations were performed by Density Functional Theory (DFT) with B3LYP exchange correlation functional and 6–311++G(d,p) basis set. Moreover, based on the drug likeliness descriptors and bioactivity scores of these compounds, it was found that BSN-011 could be a good drug candidate. By using Differential Scanning Calorimetry (DSC), melting points of the compounds were obtained and the purities were calculated with van’t Hoff equation.