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

Mazharul M. Islam; M. Delower H. Bhuiyan; Thomas Bredow; Andrew C. Try

doi:10.1016/j.comptc.2011.04.012

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

Mazharul M. Islam, M. Delower H. Bhuiyan, Thomas Bredow, Andrew C. Try

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

31 Citations (SciVal)

Abstract

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.

Original language	English
Pages (from-to)	165-170
Number of pages	6
Journal	Computational and Theoretical Chemistry
Volume	967
Issue number	1
Early online date	16 Apr 2011
DOIs	https://doi.org/10.1016/j.comptc.2011.04.012
Publication status	Published - 1 Jul 2011

Keywords

Chromophores
Conjugation length
Møller-Plesset perturbation theory
Nonlinear optical properties

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/j.comptc.2011.04.012

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

abstract = "The nonlinear optical (NLO) properties of a series of anilines and N,N-dimethylanilines are studied with second-order M{\o}ller-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.",

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AU - Bhuiyan, M. Delower H.

AU - Bredow, Thomas

AU - Try, Andrew C.

PY - 2011/7/1

Y1 - 2011/7/1

N2 - 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.

AB - 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.

KW - Chromophores

KW - Conjugation length

KW - Møller-Plesset perturbation theory

KW - Nonlinear optical properties

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

Abstract

Keywords

ASJC Scopus subject areas

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