The electronic and spectroscopic investigation of ( +/- )- Dasycarpidone

SERDAROĞLU G., Uludag N.

VIBRATIONAL SPECTROSCOPY, cilt.111, 2020 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 111
  • Basım Tarihi: 2020
  • Doi Numarası: 10.1016/j.vibspec.2020.103156
  • Dergi Adı: VIBRATIONAL SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Analytical Abstracts, Chemical Abstracts Core, Chimica, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Anahtar Kelimeler: (+/-)-Dasycarpidone, IR, NMR, Intramolecular Interactions, Chemical Reactivity, FT-IR, SYNTHETIC APPLICATIONS, NMR, NBO, 2-(1,3-DITHIAN-2-YL)INDOLES, ALKALOIDS, HARDNESS, B3LYP, MEP, NLO
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

(+/-)-Dasycarpidone ((1R,5S)-12-ethyl-2-methyl-1,2,3,4,5,7-hexahydro-6H-1,5-methanoazocino[4,3-b]indol-6one) was investigated by using the quantum chemical calculations. All DFT-based analyses were performed by B3LYP, B3LYP-GD3BJ, and M06HF functionals. In addition to the structural and spectroscopic verification of the compound, the solvent effect on the electronic and physical properties was investigated in CHCl3 phase. HOMO& LUMO plots were visualized to represent the reactive site of the compound. NBO results revealed that the resonance interactions (n ->pi*) are a great role contributed to the lowering of the stabilization energy. 2009 Elsevier Ltd. All rights reserved.