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 language | English |
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Pages (from-to) | 264-267 |
Number of pages | 4 |
Journal | Journal of Physical Organic Chemistry |
Volume | 18 |
Issue number | 3 |
DOIs | |
Publication status | Published - 2005 Mar |
Keywords
- Ab initio
- First hyperpolarizabilities
- Hammett correlation
- Non-linear optical materials
- Octupole
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Organic Chemistry