Back to Search
Start Over
Theoretical Study on the Considerable Second-Order Nonlinear Optical Properties of Naphthylimido-Substituted Hexamolybdates.
- Source :
-
Journal of Physical Chemistry A . Sep2008, Vol. 112 Issue 40, p9919-9923. 5p. - Publication Year :
- 2008
-
Abstract
- The static first hyperpolarizabilities and origin of nonlinear optical (NLO) properties of [(2-methylnaphthyl)imido]hexamolybdates derivatives have been investigated by density functional theory (DFT). The [(2-methylnaphthyl)imido]hexamolybdate has considerable large first hyperpolarizability, 6.780 × 10 −30esu, and it is larger than that of [(2,6-dimethylphenyl)arylimido]hexamolybdate due to the double aromatic rings in the naphthylimido ligand. The naphthylimido ligand acts as an electron-donor and the polyanion acts as an electron-acceptor. The substituent position on the naphthylimido is a key factor to determine the first hyperpolarizability of (naphthylimido)hexamolybdate derivatives. The derivative, which the iodine atom locates on the para nitrogen on the naphthylimido ligand, has the largest β 0value among the iodine-substituted derivatives. It suggests that the iodine atom is quasi linear with nitrogen and Mo, which is bonded to the nitrogen atom, could generate a large static electronic field and give the large contribution to NLO response. The introducing of electron-donors significantly enhances the first hyperpolarizabilities of (naphthylimido)hexamolybdates comparing with the electron-acceptors as the electron-donating ability is significantly enhanced when the electron-donor is attached to the naphthylimido segment. The present investigation provides important insight into NLO properties of (arylimido)molybdate derivatives. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 10895639
- Volume :
- 112
- Issue :
- 40
- Database :
- Academic Search Index
- Journal :
- Journal of Physical Chemistry A
- Publication Type :
- Academic Journal
- Accession number :
- 34639334
- Full Text :
- https://doi.org/10.1021/jp804342h