Amine Donors in Nonlinear Optical Molecules

Methyl and Phenyl Substitution Effects on the First Hyperpolarizability

Gyoosoon Park, Choon Sup Ra, Bong-Rae Cho

Research output: Contribution to journalArticle

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 languageEnglish
Pages (from-to)1671-1674
Number of pages4
JournalBulletin of the Korean Chemical Society
Volume24
Issue number11
Publication statusPublished - 2003 Nov 20

Fingerprint

Amines
Substitution reactions
Derivatives
Molecules
Torsional stress
Charge transfer
nitrobenzene

Keywords

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

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Amine Donors in Nonlinear Optical Molecules : Methyl and Phenyl Substitution Effects on the First Hyperpolarizability. / Park, Gyoosoon; Ra, Choon Sup; Cho, Bong-Rae.

In: Bulletin of the Korean Chemical Society, Vol. 24, No. 11, 20.11.2003, p. 1671-1674.

Research output: Contribution to journalArticle

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