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

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 element...

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Autores principales:	GHIASI,REZA, NEMATI,MAHDIYEH, HAKIMIOUN,AMIR HOSSEIN
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2016
Materias:	W(CO)5-pyridine-π-acceptor complex 14N NQR parameters Frontier orbitals analysis solvent effect NBO analysis QTAIM analysis
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072016000200015
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spelling	oai:scielo:S0717-970720160002000152016-09-14SOLVENT EFFECT ON THE STRUCTURAL, ELECTRONIC, SPECTRA PROPERTIES AND FIRST HYPERPOLARIZABILITY OF W(CO)5L, L=(4-PYRIDYLMETHYLENE)MALONONITRILEGHIASI,REZANEMATI,MAHDIYEHHAKIMIOUN,AMIR HOSSEIN W(CO)5-pyridine-π-acceptor complex 14N NQR parameters Frontier orbitals analysis solvent effect NBO analysis QTAIM analysis 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® ∇2ρ(r) from Bader's atom in molecules theory.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.61 n.2 20162016-06-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072016000200015en10.4067/S0717-97072016000200015
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	W(CO)5-pyridine-π-acceptor complex 14N NQR parameters Frontier orbitals analysis solvent effect NBO analysis QTAIM analysis
spellingShingle	W(CO)5-pyridine-π-acceptor complex 14N NQR parameters Frontier orbitals analysis solvent effect NBO analysis QTAIM analysis GHIASI,REZA NEMATI,MAHDIYEH HAKIMIOUN,AMIR HOSSEIN SOLVENT EFFECT ON THE STRUCTURAL, ELECTRONIC, SPECTRA PROPERTIES AND FIRST HYPERPOLARIZABILITY OF W(CO)5L, L=(4-PYRIDYLMETHYLENE)MALONONITRILE
description	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® ∇2ρ(r) from Bader's atom in molecules theory.
author	GHIASI,REZA NEMATI,MAHDIYEH HAKIMIOUN,AMIR HOSSEIN
author_facet	GHIASI,REZA NEMATI,MAHDIYEH HAKIMIOUN,AMIR HOSSEIN
author_sort	GHIASI,REZA
title	SOLVENT EFFECT ON THE STRUCTURAL, ELECTRONIC, SPECTRA PROPERTIES AND FIRST HYPERPOLARIZABILITY OF W(CO)5L, L=(4-PYRIDYLMETHYLENE)MALONONITRILE
title_short	SOLVENT EFFECT ON THE STRUCTURAL, ELECTRONIC, SPECTRA PROPERTIES AND FIRST HYPERPOLARIZABILITY OF W(CO)5L, L=(4-PYRIDYLMETHYLENE)MALONONITRILE
title_full	SOLVENT EFFECT ON THE STRUCTURAL, ELECTRONIC, SPECTRA PROPERTIES AND FIRST HYPERPOLARIZABILITY OF W(CO)5L, L=(4-PYRIDYLMETHYLENE)MALONONITRILE
title_fullStr	SOLVENT EFFECT ON THE STRUCTURAL, ELECTRONIC, SPECTRA PROPERTIES AND FIRST HYPERPOLARIZABILITY OF W(CO)5L, L=(4-PYRIDYLMETHYLENE)MALONONITRILE
title_full_unstemmed	SOLVENT EFFECT ON THE STRUCTURAL, ELECTRONIC, SPECTRA PROPERTIES AND FIRST HYPERPOLARIZABILITY OF W(CO)5L, L=(4-PYRIDYLMETHYLENE)MALONONITRILE
title_sort	solvent effect on the structural, electronic, spectra properties and first hyperpolarizability of w(co)5l, l=(4-pyridylmethylene)malononitrile
publisher	Sociedad Chilena de Química
publishDate	2016
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072016000200015
work_keys_str_mv	AT ghiasireza solventeffectonthestructuralelectronicspectrapropertiesandfirsthyperpolarizabilityofwco5ll4pyridylmethylenemalononitrile AT nematimahdiyeh solventeffectonthestructuralelectronicspectrapropertiesandfirsthyperpolarizabilityofwco5ll4pyridylmethylenemalononitrile AT hakimiounamirhossein solventeffectonthestructuralelectronicspectrapropertiesandfirsthyperpolarizabilityofwco5ll4pyridylmethylenemalononitrile
_version_	1718445551903571968

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

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