Continuous symmetry analysis of hyperpolarizabilities. Characterization of the second-order nonlinear optical response of distorted benzene

David R. Kanis, Jason S. Wong, Tobin J Marks, Mark A Ratner, Hagit Zabrodsky, Shahar Keinan, David Avnir

Research output: Contribution to journalArticle

35 Citations (Scopus)

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 languageEnglish
Pages (from-to)11061-11066
Number of pages6
JournalJournal of Physical Chemistry
Volume99
Issue number28
Publication statusPublished - 1995

Fingerprint

Chromophores
Benzene
Molecular structure
benzene
symmetry
oscillator strengths
chromophores
molecular structure
shift

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 journalArticle

Kanis, David R. ; Wong, Jason S. ; Marks, Tobin J ; Ratner, Mark A ; Zabrodsky, Hagit ; Keinan, Shahar ; Avnir, David. / Continuous symmetry analysis of hyperpolarizabilities. Characterization of the second-order nonlinear optical response of distorted benzene. In: Journal of Physical Chemistry. 1995 ; Vol. 99, No. 28. pp. 11061-11066.
@article{2781f61257d5481e91975d79791fef87,
title = "Continuous symmetry analysis of hyperpolarizabilities. Characterization of the second-order nonlinear optical response of distorted benzene",
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.",
author = "Kanis, {David R.} and Wong, {Jason S.} and Marks, {Tobin J} and Ratner, {Mark A} and Hagit Zabrodsky and Shahar Keinan and David Avnir",
year = "1995",
language = "English",
volume = "99",
pages = "11061--11066",
journal = "Journal of Physical Chemistry",
issn = "0022-3654",
publisher = "American Chemical Society",
number = "28",

}

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.

UR - http://www.scopus.com/inward/record.url?scp=0000901534&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000901534&partnerID=8YFLogxK

M3 - Article

VL - 99

SP - 11061

EP - 11066

JO - Journal of Physical Chemistry

JF - Journal of Physical Chemistry

SN - 0022-3654

IS - 28

ER -