Role of donor-acceptor strengths and separation on the two-photon absorption response of cytotoxic dyes: A TD-DFT study

被引:57
作者
Badaeva, EA
Timofeeva, TV
Masunov, AM
Tretiak, S [1 ]
机构
[1] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA
[2] Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM 87545 USA
[3] Highlands Univ, Dept Nat Sci, Las Vegas, NM 87701 USA
关键词
D O I
10.1021/jp0521510
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Time-dependent density functional theory (TD-DFT) is applied to model one-photon (OPA) and two-photon (TPA) absorption spectra in a series of conjugated cytotoxic dyes. Good agreement with available experimental data is found for calculated excitation energies and cross sections. Calculations show that both OPA and TPA spectra in the molecules studied are typically dominated by two strong peaks corresponding to different electronic states. We find that donor-acceptor strengths and conjugated bridge length have a strong impact on the cross-section magnitudes of low- and high-frequency TPA maxima, respectively. These trends are analyzed in terms of the natural transition orbitals of the corresponding electronic states. Observed structure-property relationships may have useful implications on design of organic conjugated chromophores with tunable two-photon absorption properties for photodynamic therapy applications.
引用
收藏
页码:7276 / 7284
页数:9
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共 105 条
  • [81] High-density three-dimensional optical data storage in a stacked compact disk format with two-photon writing and single photon readout
    Pudavar, HE
    Joshi, MP
    Prasad, PN
    Reinhardt, BA
    [J]. APPLIED PHYSICS LETTERS, 1999, 74 (09) : 1338 - 1340
  • [82] Highly active two-photon dyes: Design, synthesis, and characterization toward application
    Reinhardt, BA
    Brott, LL
    Clarson, SJ
    Dillard, AG
    Bhatt, JC
    Kannan, R
    Yuan, LX
    He, GS
    Prasad, PN
    [J]. CHEMISTRY OF MATERIALS, 1998, 10 (07) : 1863 - 1874
  • [83] INTERMEDIATE NEGLECT OF DIFFERENTIAL OVERLAP TECHNIQUE FOR SPECTROSCOPY - PYRROLE AND AZINES
    RIDLEY, J
    ZERNER, M
    [J]. THEORETICA CHIMICA ACTA, 1973, 32 (02): : 111 - 134
  • [84] Structure-property relationships for two-photon absorbing chromophores:: Bis-donor diphenylpolyene and bis(styryl)benzene derivatives
    Rumi, M
    Ehrlich, JE
    Heikal, AA
    Perry, JW
    Barlow, S
    Hu, ZY
    McCord-Maughon, D
    Parker, TC
    Röckel, H
    Thayumanavan, S
    Marder, SR
    Beljonne, D
    Brédas, JL
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2000, 122 (39) : 9500 - 9510
  • [85] DENSITY-FUNCTIONAL THEORY FOR TIME-DEPENDENT SYSTEMS
    RUNGE, E
    GROSS, EKU
    [J]. PHYSICAL REVIEW LETTERS, 1984, 52 (12) : 997 - 1000
  • [86] Calculations of two-photon absorption cross sections by means of density-functional theory
    Salek, P
    Vahtras, O
    Guo, JD
    Luo, Y
    Helgaker, T
    Ågren, H
    [J]. CHEMICAL PHYSICS LETTERS, 2003, 374 (5-6) : 446 - 452
  • [87] Two-photon absorption and fluorescence of new derivatives of cyclohexanone and piperidone
    Sarkisov, SS
    Peterson, BH
    Curley, MJ
    Nesterov, VN
    Timofeeva, T
    Antipin, M
    Radovanova, EI
    Leyderman, A
    Fleitz, PA
    [J]. JOURNAL OF NONLINEAR OPTICAL PHYSICS & MATERIALS, 2005, 14 (01) : 21 - 40
  • [88] High-density optical data storage with one-photon and two-photon near-field fluorescence microscopy
    Shen, YZ
    Swiatkiewicz, J
    Jakubczyk, D
    Xu, FM
    Prasad, PN
    Vaia, RA
    Reinhardt, BA
    [J]. APPLIED OPTICS, 2001, 40 (06) : 938 - 940
  • [89] Recent development in the design of organic materials for optical power limiting
    Spangler, CW
    [J]. JOURNAL OF MATERIALS CHEMISTRY, 1999, 9 (09) : 2013 - 2020
  • [90] Coupled-cluster theory, pseudo-Jahn-Teller effects and conical intersections
    Stanton, JF
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (22) : 10382 - 10393