EXPERIMENTAL AND THEORETICAL STUDY OF THE SUBSTITUENT TYPE AND POSITION EFFECTS ON 3-(SUBSTITUTED PHENYL)-CIS-(4,5-DIHYDROISOXAZOLE- 4,5-DIYL)BIS(METHYLENE)DIACETATE DERIVATIVES

EŞME A., Sagdinc S., KARA Y. S.

JOURNAL OF STRUCTURAL CHEMISTRY, cilt.62, sa.6, ss.865-875, 2021 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 62 Sayı: 6
  • Basım Tarihi: 2021
  • Doi Numarası: 10.1134/s0022476621060068
  • Dergi Adı: JOURNAL OF STRUCTURAL CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
  • Sayfa Sayıları: ss.865-875
  • Anahtar Kelimeler: diacetate derivatives, isoxazole, theoretical calculation, UV-Vis spectra, FTIR spectra, NMR CHEMICAL-SHIFTS
  • Kocaeli Üniversitesi Adresli: Evet

Özet

Effects of the substituent type and the position (X = -H, -p-CH3, -p-C2H5, -p-CF3, -p-Br, -p-Cl, -p-CN, -m-F, -m-NO2) on 3-(substituted phenyl)-cis-4,5-(dihydroisoxazole-4,5-diyl)bis(methylene)diacetate derivatives are investigated experimentally FTIR and UV-Vis) and theoretically using the Density Functional Theory (DFT) at the B3LYP/6-311G(d,p) level of theory. The influence of these substituents on the frontier molecular orbital analysis of the investigated series is discussed using DFT. The absorption spectra (UV-Vis spectra) of all the derivatives in the gas phase and the chloroform solvent simulated using the time-dependent density functional theory (TD-DFT) are compared with those obtained experimentally.