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

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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Auteurs principaux: GHIASI,REZA, NEMATI,MAHDIYEH, HAKIMIOUN,AMIR HOSSEIN
Langue:English
Publié: Sociedad Chilena de Química 2016
Sujets:
W(CO)5-pyridine-π-acceptor complex
14N NQR parameters
Frontier orbitals analysis
solvent effect
NBO analysis
QTAIM analysis
Accès en ligne:http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072016000200015
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http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072016000200015

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