First hyperpolarizabilities of triazine derivatives. Ab initio studies and Hammett correlation

Gyoosoon Park, Bong Rae Cho

Research output: Contribution to journalArticlepeer-review

25 Citations (Scopus)

Abstract

First hyperpolarizabilities (β) of triazine derivatives were studied by the ab initio method (HF/6-31G). The β values of these molecules increase with a stronger donor and as the conjugation length increases, probably because the electronic charge becomes more delocalized and the HOMO-LUMO energy gap (ΔE) and the bond length alternation (BLA) decrease with variation of the chromophore structure. Also, the susceptibility of β to the donor strength is found to be larger for a more elongated substrate. Noteworthy is the excellent linear relationship between β and BLA and also the gas-phase substituent constants (σgas+). This result may serve as a useful guideline for the design of two-dimensional octupoles with large first hyperpolarizabilities.

Original languageEnglish
Pages (from-to)169-173
Number of pages5
JournalJournal of Physical Organic Chemistry
Volume17
Issue number3
DOIs
Publication statusPublished - 2004 Mar

Keywords

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

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Organic Chemistry

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