Amine Donors in Nonlinear Optical Molecules: Methyl and Phenyl Substitution Effects on the First Hyperpolarizability

Gyoosoon Park; Choon Sup Ra; Bong Rae Cho

doi:10.5012/bkcs.2003.24.11.1671

Amine Donors in Nonlinear Optical Molecules: Methyl and Phenyl Substitution Effects on the First Hyperpolarizability

Gyoosoon Park, Choon Sup Ra, Bong Rae Cho

* Honorary professors

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

6 Citations (Scopus)

Abstract

The effects of amine donors (a:NH₂, b:NMe₂, c:NMePh, d:NPh₂) and conjugation length on the molecular hyperpolarizabilities of a series of dipolar molecules have been theoretically investigated by using CPHF/6-31G method. The first hyperpolarizabilities (β) of p-nitrobenzene derivatives increase with the donor in the order, NH₂ < NMe₂ < NMePh < NPh₂, whereas slightly different order is observed in more conjugated derivatives, i.e., NH₂ < NPh₂ < NMe₂ < NMePh. The result has been attributed to the extent of charge transfer and torsion angle. Moreover, the results show that "non-traditional" π-conjugation effect exists in small compounds and decreases as the conjugation length between donor and acceptor increases.

Original language	English
Pages (from-to)	1671-1674
Number of pages	4
Journal	Bulletin of the Korean Chemical Society
Volume	24
Issue number	11
DOIs	https://doi.org/10.5012/bkcs.2003.24.11.1671
Publication status	Published - 2003 Nov 20

Keywords

Ab initio
Amine donor
Molecular hyperpolarizability
N-Substitution effects
Nonlinear optical

ASJC Scopus subject areas

Chemistry(all)

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10.5012/bkcs.2003.24.11.1671

Cite this

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abstract = "The effects of amine donors (a:NH2, b:NMe2, c:NMePh, d:NPh2) and conjugation length on the molecular hyperpolarizabilities of a series of dipolar molecules have been theoretically investigated by using CPHF/6-31G method. The first hyperpolarizabilities (β) of p-nitrobenzene derivatives increase with the donor in the order, NH2 < NMe2 < NMePh < NPh2, whereas slightly different order is observed in more conjugated derivatives, i.e., NH2 < NPh2 < NMe2 < NMePh. The result has been attributed to the extent of charge transfer and torsion angle. Moreover, the results show that {"}non-traditional{"} π-conjugation effect exists in small compounds and decreases as the conjugation length between donor and acceptor increases.",

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AU - Ra, Choon Sup

AU - Cho, Bong Rae

PY - 2003/11/20

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AB - The effects of amine donors (a:NH2, b:NMe2, c:NMePh, d:NPh2) and conjugation length on the molecular hyperpolarizabilities of a series of dipolar molecules have been theoretically investigated by using CPHF/6-31G method. The first hyperpolarizabilities (β) of p-nitrobenzene derivatives increase with the donor in the order, NH2 < NMe2 < NMePh < NPh2, whereas slightly different order is observed in more conjugated derivatives, i.e., NH2 < NPh2 < NMe2 < NMePh. The result has been attributed to the extent of charge transfer and torsion angle. Moreover, the results show that "non-traditional" π-conjugation effect exists in small compounds and decreases as the conjugation length between donor and acceptor increases.

KW - Ab initio

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KW - Molecular hyperpolarizability

KW - N-Substitution effects

KW - Nonlinear optical

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Amine Donors in Nonlinear Optical Molecules: Methyl and Phenyl Substitution Effects on the First Hyperpolarizability

Abstract

Keywords

ASJC Scopus subject areas

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