Abstract
A direct relation between the first hyperpolarizability, β, of noncentrosymmetric molecular structures and the metric centrosymmetricity content, S(i), of such structures is shown for the first time. For a series of systematic, in-plane distortions (stretch, pull, shift, and squish deformations) of the model NLO chromophore benzene, we find a convincing monotonic relationship between calculated values of β and S(i). These results suggest that the dominant variation in β for these structures arises from the change in oscillator strength. More striking, these comparisons demonstrate the utility of the S(i) metric in correlating observable behavior with symmetry content.
| Original language | English |
|---|---|
| Pages (from-to) | 11061-11066 |
| Number of pages | 6 |
| Journal | Journal of Physical Chemistry |
| Volume | 99 |
| Issue number | 28 |
| Publication status | Published - 1995 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
Cite this
Continuous symmetry analysis of hyperpolarizabilities. Characterization of the second-order nonlinear optical response of distorted benzene. / Kanis, David R.; Wong, Jason S.; Marks, Tobin J; Ratner, Mark A; Zabrodsky, Hagit; Keinan, Shahar; Avnir, David.
In: Journal of Physical Chemistry, Vol. 99, No. 28, 1995, p. 11061-11066.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Continuous symmetry analysis of hyperpolarizabilities. Characterization of the second-order nonlinear optical response of distorted benzene
AU - Kanis, David R.
AU - Wong, Jason S.
AU - Marks, Tobin J
AU - Ratner, Mark A
AU - Zabrodsky, Hagit
AU - Keinan, Shahar
AU - Avnir, David
PY - 1995
Y1 - 1995
N2 - A direct relation between the first hyperpolarizability, β, of noncentrosymmetric molecular structures and the metric centrosymmetricity content, S(i), of such structures is shown for the first time. For a series of systematic, in-plane distortions (stretch, pull, shift, and squish deformations) of the model NLO chromophore benzene, we find a convincing monotonic relationship between calculated values of β and S(i). These results suggest that the dominant variation in β for these structures arises from the change in oscillator strength. More striking, these comparisons demonstrate the utility of the S(i) metric in correlating observable behavior with symmetry content.
AB - A direct relation between the first hyperpolarizability, β, of noncentrosymmetric molecular structures and the metric centrosymmetricity content, S(i), of such structures is shown for the first time. For a series of systematic, in-plane distortions (stretch, pull, shift, and squish deformations) of the model NLO chromophore benzene, we find a convincing monotonic relationship between calculated values of β and S(i). These results suggest that the dominant variation in β for these structures arises from the change in oscillator strength. More striking, these comparisons demonstrate the utility of the S(i) metric in correlating observable behavior with symmetry content.
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M3 - Article
VL - 99
SP - 11061
EP - 11066
JO - Journal of Physical Chemistry
JF - Journal of Physical Chemistry
SN - 0022-3654
IS - 28
ER -