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 - 1995/1/1
Y1 - 1995/1/1
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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U2 - 10.1021/j100028a004
DO - 10.1021/j100028a004
M3 - Article
AN - SCOPUS:0000901534
VL - 99
SP - 11061
EP - 11066
JO - Journal of Physical Chemistry
JF - Journal of Physical Chemistry
SN - 0022-3654
IS - 28
ER -