Two photon absorption of extended substituted phenylenevinylene oligomers: A TDDFT study

Sergei Tretiak; Ekaterina Badaeva

doi:10.1016/j.cplett.2007.10.108

Two photon absorption of extended substituted phenylenevinylene oligomers: A TDDFT study

Sergei Tretiak
, Ekaterina Badaeva

Los Alamos National Laboratory

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

10 Scopus citations

Abstract

Time dependent density functional theory has been applied to analyze the effect of substituent groups on one-photon (OPA) and two-photon (TPA) absorption properties of extended amine-terminated phenylenevinylene oligomers. All investigated molecules are characterized by increased TPA activity. Calculated TPA cross-sections for these compounds do not show TPA enhancements observed in experimental measurements. Stabilization of the TPA active excited state in these chromophores leads to the small (∼0.2 eV) energy separation between the OPA and TPA allowed excited states, which agrees well with experimental data and may lead to the enhancement of the TPA response due to the strong vibronic couplings.

Original language	English
Pages (from-to)	322-328
Number of pages	7
Journal	Chemical Physics Letters
Volume	450
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2007.10.108
State	Published - Jan 4 2008

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10.1016/j.cplett.2007.10.108

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title = "Two photon absorption of extended substituted phenylenevinylene oligomers: A TDDFT study",

abstract = "Time dependent density functional theory has been applied to analyze the effect of substituent groups on one-photon (OPA) and two-photon (TPA) absorption properties of extended amine-terminated phenylenevinylene oligomers. All investigated molecules are characterized by increased TPA activity. Calculated TPA cross-sections for these compounds do not show TPA enhancements observed in experimental measurements. Stabilization of the TPA active excited state in these chromophores leads to the small (∼0.2 eV) energy separation between the OPA and TPA allowed excited states, which agrees well with experimental data and may lead to the enhancement of the TPA response due to the strong vibronic couplings.",

author = "Sergei Tretiak and Ekaterina Badaeva",

year = "2008",

month = jan,

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doi = "10.1016/j.cplett.2007.10.108",

language = "English",

volume = "450",

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journal = "Chemical Physics Letters",

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number = "4-6",

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TY - JOUR

T1 - Two photon absorption of extended substituted phenylenevinylene oligomers

T2 - A TDDFT study

AU - Tretiak, Sergei

AU - Badaeva, Ekaterina

PY - 2008/1/4

Y1 - 2008/1/4

N2 - Time dependent density functional theory has been applied to analyze the effect of substituent groups on one-photon (OPA) and two-photon (TPA) absorption properties of extended amine-terminated phenylenevinylene oligomers. All investigated molecules are characterized by increased TPA activity. Calculated TPA cross-sections for these compounds do not show TPA enhancements observed in experimental measurements. Stabilization of the TPA active excited state in these chromophores leads to the small (∼0.2 eV) energy separation between the OPA and TPA allowed excited states, which agrees well with experimental data and may lead to the enhancement of the TPA response due to the strong vibronic couplings.

AB - Time dependent density functional theory has been applied to analyze the effect of substituent groups on one-photon (OPA) and two-photon (TPA) absorption properties of extended amine-terminated phenylenevinylene oligomers. All investigated molecules are characterized by increased TPA activity. Calculated TPA cross-sections for these compounds do not show TPA enhancements observed in experimental measurements. Stabilization of the TPA active excited state in these chromophores leads to the small (∼0.2 eV) energy separation between the OPA and TPA allowed excited states, which agrees well with experimental data and may lead to the enhancement of the TPA response due to the strong vibronic couplings.

UR - https://www.scopus.com/pages/publications/37449019841

U2 - 10.1016/j.cplett.2007.10.108

DO - 10.1016/j.cplett.2007.10.108

M3 - Article

SN - 0009-2614

VL - 450

SP - 322

EP - 328

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

Two photon absorption of extended substituted phenylenevinylene oligomers: A TDDFT study

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