An experimental vibrational spectroscopic and density functional theory computational study on 2,4-dioxopyrimidine in solvation phase

Badoğlu S., YURDAKUL Ş.

International Journal of Quantum Chemistry, cilt.123, sa.8, 2023 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 123 Sayı: 8
  • Basım Tarihi: 2023
  • Doi Numarası: 10.1002/qua.27073
  • Dergi Adı: International Journal of Quantum Chemistry
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, Chimica, Compendex, INSPEC, zbMATH
  • Anahtar Kelimeler: DFT, FTIR, nucleobases, solvent effects
  • Gazi Üniversitesi Adresli: Evet

Özet

© 2022 Wiley Periodicals LLC.In this study, experimental ATR FTIR spectrum of 2,4-dioxopyrimidine is recorded in solid phase. Its vibrational frequencies and modes were determined. Density functional theory calculations are employed to determine the ground-state geometry and vibrational frequencies of the title compound. Possible dimeric forms of the molecule were investigated theoretically. A solvation phase experimental ATR FTIR spectrum is recorded in dimethyl sulfoxide (DMSO) solution and vibrational frequencies together with the modes are determined. Solvent effects are included in our calculations by using polarizable continuum model in DMSO. Solid phase and solvation phase experimental spectra are compared with each other.