Experimental and Theoretical Spectroscopic Studies of the Electronic Structure of 2-Ethyl-2-phenylmalonamide

Selvaraj S., RamKumar A., Ahilan T., Kesavan M., SERDAROĞLU G., P R., ...Daha Fazla

Physical Chemistry Research, cilt.10, sa.3, ss.333-344, 2022 (ESCI) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 10 Sayı: 3
  • Basım Tarihi: 2022
  • Doi Numarası: 10.22036/pcr.2021.304087.1966
  • Dergi Adı: Physical Chemistry Research
  • Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus
  • Sayfa Sayıları: ss.333-344
  • Anahtar Kelimeler: 2-Ethyl-2-phenylmalonamide, DFT, Vibration spectra, FT-IR, FT-Raman, NMR, VIBRATIONAL FT-IR, QUANTUM-CHEMICAL INVESTIGATIONS, DENSITY-FUNCTIONAL THEORY, C-13 SPECTRA, AB-INITIO, NMR H-1, RAMAN, PHENYLETHYLMALONAMIDE, ACID
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

The present study aimed to provide a deeper understanding of the structure and spectroscopic properties of 2-ethyl-2-phenylmalonamide. To this end, the optimized geometrical parameters, vibrational wavenumbers, and electronic spectra of 2-ethyl-2-phenylmalonamide were calculated theoretically using density functional theory (DFT)/B3LYP with the 6-311++G(d,p) basis set. The experimental vibrational wavenumbers were calculated by Fourier transform-infrared (FT-IR) and Fourier transform Raman (FT-Raman) spectra recorded in the region of 4000-400 cm(-1). The H-1 and C-13 nuclear magnetic resonance (NMR) chemical shifts were calculated using the gauge-independent atomic orbital (GIAO) method. The gas-phase UV-Vis spectrum was recorded and compared with the theoretical spectrum. Other molecular properties, such as natural bond orbital (NBO) analysis, were also carried out to determine stability and charge delocalization. In addition, the molecular electrostatic potential surface was stimulated to study the electrophilic and nucleophilic sites of the title compound. The theoretically calculated values showed good agreement with the observed spectra, confirming the structure of 2-ethyl-2-phenylmalonamide.