Study on spectroscopic and quantum chemical calculations of levosimendan


Bahceli S., Gokce H.

INDIAN JOURNAL OF PURE & APPLIED PHYSICS, cilt.52, ss.224-235, 2014 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 52 Konu: 4
  • Basım Tarihi: 2014
  • Dergi Adı: INDIAN JOURNAL OF PURE & APPLIED PHYSICS
  • Sayfa Sayıları: ss.224-235

Özet

In the present study, FT-IR, micro-Raman and UV-Vis. spectra of levosimendan molecule, (C14H12N6O), have been experimentally recorded and the molecular geometry, vibrational frequencies, electronic absorption spectrum, HOMO-LUMO analysis, natural bond orbital (NBO) analysis, molecular electrostatic potential (MEP), thermodynamic properties and atomic charges of title molecule have been calculated by using density functional theory (DFT/B3LYP) method with 6-311++G(d,p), basis set-in the ground state. The calculated vibrational results are found to be good agreement with experimental data.