2012
DOI: 10.1021/jp3079293
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Density Functional Theory Study on Subtriazaporphyrin Derivatives: Dipolar/Octupolar Contribution to the Second-Order Nonlinear Optical Activity

Abstract: Density functional theory calculations have been carried out on the subtriazaporphyrin skeletons, an excellent prototype for investigating the dipolar/octupolar contribution to the second-order nonlinear optical (second-order NLO) activity, revealing the size effect and clarifying the nature of the limit when expanding the conjugated system is employed to improve the hyper-Rayleigh scattering response coefficient (β(HRS)). The octupolar and dipolar contributions are theoretically separated, rendering it possib… Show more

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Cited by 59 publications
(44 citation statements)
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“…The r ratio ranges between 0 (pure dipolar) and ¥ (pure octupolar). 23 The r for the four isomers suggest that C 2v has the most octupolar contribution. The theoretical b eff values follow a similar trend to dipolar contribution, the greater the dipolar contribution the greater the b eff values.…”
Section: Characterization Of the Positional Isomers Using Non-linear mentioning
confidence: 96%
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“…The r ratio ranges between 0 (pure dipolar) and ¥ (pure octupolar). 23 The r for the four isomers suggest that C 2v has the most octupolar contribution. The theoretical b eff values follow a similar trend to dipolar contribution, the greater the dipolar contribution the greater the b eff values.…”
Section: Characterization Of the Positional Isomers Using Non-linear mentioning
confidence: 96%
“…DFT calculation of hyper-Rayleigh Scattering (HRS) response coefficient (b HRS ) was carried out in order to calculate the first static hyperpolarizability (second-order hyperpolarizability), following literature methods [23][24][25][26] The advantage of this method is that octupolar and dipolar second-order NLO contributions are theoretically separated. The values of both dipolar (b J=1 ) and octupolar (b J=3 ) are known to be significantly influenced by the number of electrons in the system.…”
Section: Octupolar and Dipolar Contribution Calculationsmentioning
confidence: 99%
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“…where <B ZZZ 2 > and <B ZXX 2 > are the orientational average of the first hyperpolarizability tensor components, which were calculated by the NLO calculator program [49,50].…”
Section: Theoretical Evidence and Computational Detailsmentioning
confidence: 99%