Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.14/159617

Title

Theoretical investigation of the nonlinear optical properties of substituted anilines and N,N-dimethylanilines

Related

Computational and theoretical chemistry, Vol. 967, No. 1, (2011), p.165-170

DOI

10.1016/j.comptc.2011.04.012

Publisher

Elsevier

Date

2011

Author/Creator

Islam, Mazharul M

Author/Creator

Bhuiyan, M. Delower H

Author/Creator

Bredow, Thomas

Author/Creator

Try, Andrew C

Description

The nonlinear optical (NLO) properties of a series of anilines and N,N-dimethylanilines are studied with second-order Møller-Plesset perturbation theory (MP2). The effect of solvents on the calculated NLO properties is investigated by considering a wide range of solvent systems within the polarizable continuum model. In order to identify systems with high first-order hyperpolarizability, the effects of four basic variations to the molecules on the calculated NLO properties are studied. The modifications comprise changes to the donor strength (NH₂ to N(CH₃)₂), changes to the acceptor strength (NO₂, CN and CHO), variation of additional substituents (H, CH₃, Br, OCH₃), and changes in the conjugation length. It is found that the first-order hyperpolarizability increases when the compounds have N,N-dimethyl as donor, vinyl nitro group as acceptor at the 4-position, and a methoxy group as substituent at the 2-position.

Description

6 page(s)