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Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.14/159617
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- 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)
- Subject Keyword
- 030600 Physical Chemistry (incl. Structural
- Subject Keyword
- 030700 Theoretical and Computational Chemistry
- Subject Keyword
- Chromophores
- Subject Keyword
- Conjugation length
- Subject Keyword
- Møller-Plesset perturbation theory
- Subject Keyword
- Nonlinear optical properties
- Resource Type
- journal article
- Organisation
- Macquarie University. Dept. of Chemistry and Biomolecular Sciences
- Identifier
- http://hdl.handle.net/1959.14/159617
- Identifier
- ISSN:2210-271X
- Identifier
- mq-rm-2011004801
- Identifier
- mq_res-ext-2-s2.0-84555220509
- Language
- eng
- Reviewed
Macquarie University ResearchOnline
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