Synthesis, Spectroscopic Properties, and DFT Calculations of Novel Naphthoquinone Based Diimine Molecule


DEDE B. , Aysan O., Yildirim F.

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, cilt.95, 2021 (SCI İndekslerine Giren Dergi) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 95
  • Basım Tarihi: 2021
  • Doi Numarası: 10.1134/s0036024421140053
  • Dergi Adı: RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A

Özet

A novel Schiff base derivative, 4,4'-(propane-1,3-diylbis(azanylylidene))bis(naphthalen-1(4H)-one) (PAN), was synthesized from the reaction of 1,4-naphthoquinone with 1,3-diaminopropane. Synthesized substance was characterized by using H-1 and C-13 NMR, FT-IR, UV-Vis spectroscopies and elemental analyses. Optimized geometry, geometric parameters, molecular electrostatic potential (MEP) diagram and vibrational wavenumbers of the PAN were calculated by using Density Functional Theory (DFT) at B3LYP/6-311G(d,p) level. H-1- and C-13-NMR chemical shifts were theoretically obtained using the gauge independent atomic orbital (GIAO) method with mentioned level of theory. Furthermore electronic transitions, frontier molecular orbital energies (FMOs) such as HOMO and LUMO were also calculated by time-dependent DFT (TD-DFT) approach. Theoretically calculated spectroscopic data were found to be quite compatible with those obtained experimentally.