International Journal of
Physical Sciences

  • Abbreviation: Int. J. Phys. Sci.
  • Language: English
  • ISSN: 1992-1950
  • DOI: 10.5897/IJPS
  • Start Year: 2006
  • Published Articles: 2557

Full Length Research Paper

Synthesis, structure elucidation and DFT studies of new thiadiazoles

Abdul Amir H. Kadhum1, Ahmed A. Al-Amiery1,2*, Mukaram Shikara2 and AbuBakar Mohamad1
  1Department of Chemical and Processing Engineering, Faculty of Engineering and Built Environment, Universiti of Kebangsaan Malaysia, Bangi, Selangor 43600, Malaysia. 2Biotechnology Division, Applied Science Department, University of Technology, Baghdad 10066, Iraq.
Email: [email protected]

  •  Accepted: 13 October 2011
  •  Published: 16 November 2011



A series of previously unavailable derivatives of coumarins were synthesized via the reaction of 4-hydroxycoumarin with ethyl bromoacetate which were then cyclized with thiosemicarbazide. The structures of all synthesized compounds were confirmed by nuclear magnetic resonance (NMR) and infra red (IR) spectroscopic techniques in addition to the use of elemental analysis method (CHN). Selected optimized geometrical parameters, have been reported and highest occupied molecular orbital (HOMO) - lowest unoccupied molecular orbital (LUMO) energies and structures were elucidation.


Key words: DFT, HOMO-LUMO energies, 4-hydroxycoumarin, ethyl bromoacetate, nitrous acid, thiosemicarbazide


NMR, Nuclear magnetic resonance; IR, infra red; DFT, density functional theory; HOMO, highest occupied molecular orbital; LUMO, lowest unoccupied molecular orbital; TLC, thin layer chromatography; m.p., melting point; FT-IR, Fourier transform infrared spectroscopy.