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...

Full description

Saved in:
Bibliographic Details
Main Authors: GHIASI,REZA, NEMATI,MAHDIYEH, HAKIMIOUN,AMIR HOSSEIN
Language:English
Published: Sociedad Chilena de Química 2016
Subjects:
W(CO)5-pyridine-π-acceptor complex
14N NQR parameters
Frontier orbitals analysis
solvent effect
NBO analysis
QTAIM analysis
Online Access:http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072016000200015
Tags: Add Tag
No Tags, Be the first to tag this record!

Internet

http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072016000200015

Similar Items