Indole-containing new types of dyes and their UV-vis and NMR spectra and electronic structures: Experimental and theoretical study

Kuzu B., Mengeş N.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.162, ss.61-68, 2016 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 162
  • Basım Tarihi: 2016
  • Doi Numarası: 10.1016/j.saa.2016.02.046
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.61-68
  • Anahtar Kelimeler: Indole, Dye, NMR, Tautomerization, TD-DFT, Conjugation, CHARGE-TRANSFER COMPLEX, AB-INITIO CALCULATION, FT-IR, VIBRATIONAL ABSORPTION, MOLECULAR-GEOMETRY, DERIVATIVES, RAMAN, INHIBITORS, ACID
  • Van Yüzüncü Yıl Üniversitesi Adresli: Evet

Özet

Indole containing dyes were synthesized via a simple method with high yield. These molecules have different colors and UV-vis spectra of them were recorded. Impact of solvents on absorbances was investigated and it was observed that basic solvent such as DMF and pyridine have blue shift. TD-DFT calculations were done and results were compared with experimental data. NMR data of molecules were analyzed and tautomeric forms of colorants and their ratio were determined. It was find out that two tautomers might be formed in solution, called indole and indolenine form. HOMO-LUMO and energy gaps were calculated and plotted. Furthermore, molecular electrostatic potentials were simulated to find out electrophilic and nucleophilic regions. (C) 2016 Elsevier B.V. All rights reserved.