Structure and vibrational spectra of 6-(4-fluorobenzoyl)-3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one molecule

TAŞAL E., Kumalar M.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.96, ss.548-562, 2012 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 96
  • Basım Tarihi: 2012
  • Doi Numarası: 10.1016/j.saa.2012.07.060
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.548-562
  • Anahtar Kelimeler: DFT, HF, Conformational stability, PES, Band gap, FT-IR, DENSITY-FUNCTIONAL THEORY, INITIO HARTREE-FOCK, CONFORMATIONAL STABILITY, ANTITUMOR BENZOTHIAZOLES, BIOLOGICAL-PROPERTIES, FT-IR, RAMAN, PRODUCTS, PRODRUGS
  • Eskişehir Osmangazi Üniversitesi Adresli: Evet

Özet

The molecular structure, conformational stability and vibrational frequencies of 6-(4-fluorobenzoyl)-3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one (abbreviated as FMOT) molecule in the ground state were calculated by DFT (B3LYP) and HF methods using different basis sets. The solid-state FT-IR spectrum was measured and compared with calculated values. FMOT was found to have four different stable conformations. The comparison of the theoretical and experimental geometries of the title compound indicated that the X-ray parameters fairly well agree with the theoretically obtained values for the most stable conformer. Energy gap of the molecule was found using HOMO and LUMO calculation, hence the less band gap, which seems to be more stable. The observed and calculated vibrational frequencies are found to be in good agreement. (c) 2012 Elsevier B.V. All rights reserved.