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

^*Corresponding author for this work

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

General Chemistry

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10.5012/bkcs.2003.24.11.1671

Cite this

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

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.",

keywords = "Ab initio, Amine donor, Molecular hyperpolarizability, N-Substitution effects, Nonlinear optical",

author = "Gyoosoon Park and Ra, \{Choon Sup\} and Cho, \{Bong Rae\}",

year = "2003",

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doi = "10.5012/bkcs.2003.24.11.1671",

language = "English",

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journal = "Bulletin of the Korean Chemical Society",

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T1 - Amine Donors in Nonlinear Optical Molecules

T2 - Methyl and Phenyl Substitution Effects on the First Hyperpolarizability

AU - Park, Gyoosoon

AU - Ra, Choon Sup

AU - Cho, Bong Rae

PY - 2003/11/20

Y1 - 2003/11/20

N2 - 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.

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

KW - Amine donor

KW - Molecular hyperpolarizability

KW - N-Substitution effects

KW - Nonlinear optical

UR - https://www.scopus.com/pages/publications/0345743646

U2 - 10.5012/bkcs.2003.24.11.1671

DO - 10.5012/bkcs.2003.24.11.1671

M3 - Article

AN - SCOPUS:0345743646

SN - 0253-2964

VL - 24

SP - 1671

EP - 1674

JO - Bulletin of the Korean Chemical Society

JF - Bulletin of the Korean Chemical Society

IS - 11

ER -

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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