Abstract
Nonlinear optical (NLO) properties of two series of octupolar molecules are investigated to establish the structure-NLO-property relationships by carrying out the ab initio (HF/6-31G) calculations of the molecular polarizability (a), the first hyperpolarizability (β), and the second hyperpolarizability (γ). It is found that, as the charge-transfer character of the ground state increases by introducing a stronger donor, (i) the absolute BLA value decreases and (ii) α, β, and γ increase. Thus, the design strategy to maximize the NLO properties of the octupolar molecule is established. Also, the solvation-induced effects on the NLO properties are studied by using the self-consistent reaction field (SCRF) method. As the solvent polarity increases, α, β, and γ increase monotonically. These observations are in good agreement with the predictions based on the valence-bond three-charge-transfer model.
| Original language | English |
|---|---|
| Pages (from-to) | 4992-4996 |
| Number of pages | 5 |
| Journal | Journal of Physical Chemistry B |
| Volume | 103 |
| Issue number | 24 |
| Publication status | Published - 1999 Jun 17 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
Cite this
Nonlinear optical (NLO) properties of the octupolar molecule : Structure-function relationships and solvent effects. / Lee, Hochan; An, Sun Young; Cho, Minhaeng.
In: Journal of Physical Chemistry B, Vol. 103, No. 24, 17.06.1999, p. 4992-4996.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Nonlinear optical (NLO) properties of the octupolar molecule
T2 - Structure-function relationships and solvent effects
AU - Lee, Hochan
AU - An, Sun Young
AU - Cho, Minhaeng
PY - 1999/6/17
Y1 - 1999/6/17
N2 - Nonlinear optical (NLO) properties of two series of octupolar molecules are investigated to establish the structure-NLO-property relationships by carrying out the ab initio (HF/6-31G) calculations of the molecular polarizability (a), the first hyperpolarizability (β), and the second hyperpolarizability (γ). It is found that, as the charge-transfer character of the ground state increases by introducing a stronger donor, (i) the absolute BLA value decreases and (ii) α, β, and γ increase. Thus, the design strategy to maximize the NLO properties of the octupolar molecule is established. Also, the solvation-induced effects on the NLO properties are studied by using the self-consistent reaction field (SCRF) method. As the solvent polarity increases, α, β, and γ increase monotonically. These observations are in good agreement with the predictions based on the valence-bond three-charge-transfer model.
AB - Nonlinear optical (NLO) properties of two series of octupolar molecules are investigated to establish the structure-NLO-property relationships by carrying out the ab initio (HF/6-31G) calculations of the molecular polarizability (a), the first hyperpolarizability (β), and the second hyperpolarizability (γ). It is found that, as the charge-transfer character of the ground state increases by introducing a stronger donor, (i) the absolute BLA value decreases and (ii) α, β, and γ increase. Thus, the design strategy to maximize the NLO properties of the octupolar molecule is established. Also, the solvation-induced effects on the NLO properties are studied by using the self-consistent reaction field (SCRF) method. As the solvent polarity increases, α, β, and γ increase monotonically. These observations are in good agreement with the predictions based on the valence-bond three-charge-transfer model.
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UR - http://www.scopus.com/inward/citedby.url?scp=0001003094&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:0001003094
VL - 103
SP - 4992
EP - 4996
JO - Journal of Physical Chemistry B Materials
JF - Journal of Physical Chemistry B Materials
SN - 1520-6106
IS - 24
ER -