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First hyperpolarizabilities of 1,3,5-tricyanobenzene derivatives: Origin of larger beta values for the octupoles than for the dipoles

Authors
Lee, SHPark, JRJeong, MYKim, HMLi, SJSong, JHam, SJeon, SJCho, BR
Issue Date
Jan-2006
Publisher
WILEY-V C H VERLAG GMBH
Keywords
Dipoles; Donor-acceptor systems; Hyperpolarizability; Octupoles; Relationships; Structure-property
Citation
CHEMPHYSCHEM, v.7, no.1, pp 206 - 212
Pages
7
Journal Title
CHEMPHYSCHEM
Volume
7
Number
1
Start Page
206
End Page
212
URI
https://scholarworks.sookmyung.ac.kr/handle/2020.sw.sookmyung/9125
DOI
10.1002/cphc.200500274
ISSN
1439-4235
1439-7641
Abstract
A series of donor-acceptor substituted stilbene and diphenylacetylene derivatives and their octupolar analogues have been synthesized and the linear and nonlinear optical properties (beta) studied by both experiments and theoretical calculation. The lambda(max) of the dipoles increases with the conjugation length and is always larger when the C=C bond is used, instead of the C C bond, as the conjugation bridge. Although the lambda(max) values of the octupoles show no clear trend, they are much larger than those of the dipoles. The beta(0) values of the dipoles increase with conjugation length and as the conjugation bridge is changed from the C C to C=C bond. This increase is accompanied by an increase in either lambda max or the oscillator strength. Similarly, the beta(0) values of the octupoles increase with the conjugation length and with a change in the donor in the order; NEt2 < N(i-amyl)Ph < NPh2. Moreover, beta(yyy)/beta(zzz) ratios are in the range of 1.6-3.9 and decrease with the conjugation length. beta values calculated by the finite-field and sum-over-states methods are in good agreement with the experimental data. Also, there is a parallel relationship between the calculated beta values and bond length alternation (BLA). From these results, the origin of the larger beta values for octupoles than for dipoles is assessed.
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