African Journal of
Pure and Applied Chemistry

  • Abbreviation: Afr. J. Pure Appl. Chem.
  • Language: English
  • ISSN: 1996-0840
  • DOI: 10.5897/AJPAC
  • Start Year: 2007
  • Published Articles: 357

Full Length Research Paper

Ab-initio study of the ground state structure and properties of Fe+2 (thymine)2 (H2O)2 complex

D. De, S. Dalai and B. R. De*
Department of Chemistry and Chemical Technology, Vidyasagar University, Midnapore, 721102, India.
Email: [email protected]

  •  Accepted: 09 June 2011
  •  Published: 09 September 2011

Abstract

Hartree-Fock calculations with 6-31G (d) basis set have been done in the gas phase on Fe+2 (thymine)2 (H2O)2 complex with complete geometry optimization. Stable structure for the complex has been found. Single point water phase calculation (PCM) has also been done which shows that the complex is more stable in water implying its physiological action for the removal of excess hazardous Fe+2 from the body. Selected optimized geometrical parameters, charge densities on selected atoms have been reported. HOMO-LUMO energies and structures are shown. The LUMO structure shows that the Fe+2 play the key role of the complex. The study may help in the new drug discovery.

 

Key words: Gaussian, gas phase, water phase, Hartree-Fock, charge density.