Three-photon absorption in anthracene-porphyrin-anthracene triads: A quantum-chemical study

Lingyun Zhu; Xia Yang; Yuanping Yi; Pengfei Xuan; Zhigang Shuai; Dezhan Chen; Egbert Zojer; Jean Luc Brédas; David Beljonne

doi:10.1063/1.1813437

Three-photon absorption in anthracene-porphyrin-anthracene triads: A quantum-chemical study

Lingyun Zhu, Xia Yang, Yuanping Yi, Pengfei Xuan, Zhigang Shuai^*, Dezhan Chen, Egbert Zojer, Jean Luc Brédas, David Beljonne

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

18 Scopus citations

Abstract

We have applied correlated quantum-chemical methods to investigate the three-photon absorption (3PA) response of a porphyrin triad derivative, where the central macrocycle is linked in mesopositions to two anthracene units via acetylenic bridges. The 3PA frequency-dependent spectrum of this derivative is dominated by a single resonance feature in the transparent region, associated with charge-transfer states between porphyrin and anthracene. The calculations indicate a two order of magnitude enhancement in the 3PA cross section in the triad molecule with respect to the individual entities, which is attributed to close one-, two-, and three-photon resonances together with strong electronic couplings among the units.

Original language	English (US)
Article number	8
Pages (from-to)	11060-11067
Number of pages	8
Journal	JOURNAL OF CHEMICAL PHYSICS
Volume	121
Issue number	22
DOIs	https://doi.org/10.1063/1.1813437
State	Published - Dec 8 2004
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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abstract = "We have applied correlated quantum-chemical methods to investigate the three-photon absorption (3PA) response of a porphyrin triad derivative, where the central macrocycle is linked in mesopositions to two anthracene units via acetylenic bridges. The 3PA frequency-dependent spectrum of this derivative is dominated by a single resonance feature in the transparent region, associated with charge-transfer states between porphyrin and anthracene. The calculations indicate a two order of magnitude enhancement in the 3PA cross section in the triad molecule with respect to the individual entities, which is attributed to close one-, two-, and three-photon resonances together with strong electronic couplings among the units.",

author = "Lingyun Zhu and Xia Yang and Yuanping Yi and Pengfei Xuan and Zhigang Shuai and Dezhan Chen and Egbert Zojer and Br{\'e}das, {Jean Luc} and David Beljonne",

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AU - Zhu, Lingyun

AU - Yang, Xia

AU - Yi, Yuanping

AU - Xuan, Pengfei

AU - Shuai, Zhigang

AU - Chen, Dezhan

AU - Zojer, Egbert

AU - Brédas, Jean Luc

AU - Beljonne, David

PY - 2004/12/8

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N2 - We have applied correlated quantum-chemical methods to investigate the three-photon absorption (3PA) response of a porphyrin triad derivative, where the central macrocycle is linked in mesopositions to two anthracene units via acetylenic bridges. The 3PA frequency-dependent spectrum of this derivative is dominated by a single resonance feature in the transparent region, associated with charge-transfer states between porphyrin and anthracene. The calculations indicate a two order of magnitude enhancement in the 3PA cross section in the triad molecule with respect to the individual entities, which is attributed to close one-, two-, and three-photon resonances together with strong electronic couplings among the units.

AB - We have applied correlated quantum-chemical methods to investigate the three-photon absorption (3PA) response of a porphyrin triad derivative, where the central macrocycle is linked in mesopositions to two anthracene units via acetylenic bridges. The 3PA frequency-dependent spectrum of this derivative is dominated by a single resonance feature in the transparent region, associated with charge-transfer states between porphyrin and anthracene. The calculations indicate a two order of magnitude enhancement in the 3PA cross section in the triad molecule with respect to the individual entities, which is attributed to close one-, two-, and three-photon resonances together with strong electronic couplings among the units.

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Three-photon absorption in anthracene-porphyrin-anthracene triads: A quantum-chemical study

Abstract

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