JOURNAL OF CHILEAN CHEMICAL SOCIETY

Vol 61 No 2 (2016): Journal of the Chilean Chemical Society
Original Research Papers

SOLVENT EFFECT ON THE STRUCTURAL, ELECTRONIC, SPECTRA PROPERTIES AND FIRST HYPERPOLARIZABILITY OF W(CO)5L, L=(4-PYRIDYLMETHYLENE)MALONONITRILE

Reza Ghiasi
Department of Chemistry, East Tehran Branch, Qiam Dasht, Tehran, Islamic Azad University
Mahdiyeh Nemati
Department of Chemistry, East Tehran Branch, Qiam Dasht, Tehran, Islamic Azad University
Amir Hossein Hakimioun
Young Researchers and Elites club, North Tehran Branch, Islamic Azad University, Tehran
Vol 61, No 2 (2016): Journal of the Chilean Chemical Society
Published June 10, 2015
Keywords
  • W(CO)5-pyridine-π-acceptor complex,
  • 14N NQR parameters,
  • Frontier orbitals analysis,
  • Solvent effect,
  • NBO analysis,
  • QTAIM analysis
  • ...More
    Less
How to Cite
Ghiasi, R., Nemati, M., & Hossein Hakimioun, A. (2015). SOLVENT EFFECT ON THE STRUCTURAL, ELECTRONIC, SPECTRA PROPERTIES AND FIRST HYPERPOLARIZABILITY OF W(CO)5L, L=(4-PYRIDYLMETHYLENE)MALONONITRILE. Journal of the Chilean Chemical Society, 61(2). Retrieved from https://www.jcchems.com/index.php/JCCHEMS/article/view/16

Abstract

In this work, the structural, electronic properties, 14N NQR parameters and first hyperpolarizability of W(CO)5L, L=(4-pyridylmethylene)malononitrile complex were computed in gas phase by hybrid functional PBE method with LanL2DZ, and 6-311G(d,p) basis sets for transition metal and man group elements, respectively. Also, the solvent effect on structural parameters, frontier orbital energies of complexes has been carried out based on Polarizable Continuum Model (PCM). The results indicate that the polarity of solvents has played a significant role on the structures and properties of complex. 1H and 13C NMR chemical shifts were calculated by using the Gauge-invariant atomic orbital (GIAO) method. By analyzing the structural characteristics of this structure, W-C and W-N bonds were identified and characterized in details by topological parameters such as electron density ρ(r) and Laplacian of electron density 2® ∇2(r) from Bader’s atom in molecules theory.

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