First hyperpolarizabilities of 1,3,5-tricyano-2,4,6-tris(styryl)benzene derivatives: Ab initio studies and Hammett correlation

Gyoosoon Park, Bong-Rae Cho

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

First hyperpolarizabilities (β) of the 1,3,5-tricyano-2,4,6- tris(styryl)benzene derivatives were studied by an ab initio method (HF/6-31G). The β values of these molecules increase with increase in donor strength, reaching a maximum value of 262 × 10-30 esu with an oxyanion as the donor. Also, the electronic charge is more delocalized, and the HOMO-LUMO energy gap (ΔE) and the bond length alternation (BLA) decrease with the same variation of the donor. Noteworthy is the excellent linear relationship between β and 1/ΔE2 and σgas+. These results may serve as a useful guideline for the design of two-dimensional octupoles with large first hyperpolarizabilities.

Original languageEnglish
Pages (from-to)264-267
Number of pages4
JournalJournal of Physical Organic Chemistry
Volume18
Issue number3
DOIs
Publication statusPublished - 2005 Mar 1

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Benzene Derivatives
alternations
Bond length
Energy gap
Gases
benzene
Molecules
electronics
gases
molecules

Keywords

  • Ab initio
  • First hyperpolarizabilities
  • Hammett correlation
  • Non-linear optical materials
  • Octupole

ASJC Scopus subject areas

  • Organic Chemistry
  • Physical and Theoretical Chemistry

Cite this

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abstract = "First hyperpolarizabilities (β) of the 1,3,5-tricyano-2,4,6- tris(styryl)benzene derivatives were studied by an ab initio method (HF/6-31G). The β values of these molecules increase with increase in donor strength, reaching a maximum value of 262 × 10-30 esu with an oxyanion as the donor. Also, the electronic charge is more delocalized, and the HOMO-LUMO energy gap (ΔE) and the bond length alternation (BLA) decrease with the same variation of the donor. Noteworthy is the excellent linear relationship between β and 1/ΔE2 and σgas+. These results may serve as a useful guideline for the design of two-dimensional octupoles with large first hyperpolarizabilities.",
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author = "Gyoosoon Park and Bong-Rae Cho",
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T1 - First hyperpolarizabilities of 1,3,5-tricyano-2,4,6-tris(styryl)benzene derivatives

T2 - Ab initio studies and Hammett correlation

AU - Park, Gyoosoon

AU - Cho, Bong-Rae

PY - 2005/3/1

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AB - First hyperpolarizabilities (β) of the 1,3,5-tricyano-2,4,6- tris(styryl)benzene derivatives were studied by an ab initio method (HF/6-31G). The β values of these molecules increase with increase in donor strength, reaching a maximum value of 262 × 10-30 esu with an oxyanion as the donor. Also, the electronic charge is more delocalized, and the HOMO-LUMO energy gap (ΔE) and the bond length alternation (BLA) decrease with the same variation of the donor. Noteworthy is the excellent linear relationship between β and 1/ΔE2 and σgas+. These results may serve as a useful guideline for the design of two-dimensional octupoles with large first hyperpolarizabilities.

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