Determination of Two-Photon-Absorption Cross Sections Using Time-Dependent Density Functional Theory Tight Binding: Application to Fluorescent Protein Chromophores

2019 ◽  
Vol 15 (5) ◽  
pp. 3153-3161
Author(s):  
Maria Rossano-Tapia ◽  
Alex Brown
Keyword(s):  
Cross Sections ◽  
Density Functional ◽  
Fluorescent Protein ◽  
Tight Binding ◽  
Time Dependent ◽  
Photon Absorption ◽  
Functional Theory ◽  
Two Photon Absorption ◽  
Two Photon

Bisporphyrin connected by tetrathiafulvalene

2009 ◽  
Vol 13 (01) ◽  
pp. 114-121 ◽  
Author(s):  
Kazuya Ogawa ◽  
Yasunori Nagatsuka
Keyword(s):  
Cross Section ◽  
Density Functional ◽  
Polar Solvent ◽  
Soret Band ◽  
Oxidation Potential ◽  
Time Dependent ◽  
Photon Absorption ◽  
Functional Theory ◽  
Two Photon Absorption ◽  
Two Photon

A new porphyrintetrathiafulvalene composite, where two porphyrins are bridged by te trathiafulvalene (TTF) using acetylene bonds was synthesized. The Q-band of the monomeric porphyrin appears at 590 nm whereas that of the composite is red-shifted to 620 nm and intensified. The Soret band is also red-shifted from 427 nm to 435 nm and much broadened, indicating the expansion of π-conjugation over the porphyrin and tetrathiafulvalene units. The HOMOs and LUMOs were calculated using time-dependent density functional theory. Voltammetric experiments revealed that the first oxidation potential of the TTF moiety in the composite was shifted by +155 mV compa red with TTF in the absence of composite. The effective two-photon absorption (2PA) cross section values were measured by using a nanosecond open aperture Z-scan method. The maximum effective 2PA cross section values were obtained at 760 nm, as 7300 GM in benzonitrile and 5900 GM in toluene. The values obtained in the polar solvent were 1.2 to 1.5 times larger than those in the nonpolar solvent.

Calculations of two-photon absorption cross sections by means of density-functional theory

2003 ◽  
Vol 374 (5-6) ◽  
pp. 446-452 ◽  
Author(s):  
Paweł Sałek ◽  
Olav Vahtras ◽  
Jingdong Guo ◽  
Yi Luo ◽  
Trygve Helgaker ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Cross Sections ◽  
Density Functional ◽  
Photon Absorption ◽  
Absorption Cross ◽  
Functional Theory ◽  
Two Photon Absorption ◽  
Two Photon

scholarly journals Theoretical modeling of two-photon absorption of benzoxazoles exhibiting excited state proton transfer

2018 ◽  
Vol 26 (2) ◽  
pp. 55-58
Author(s):  
Y. Syetov
Keyword(s):  
Absorption Spectra ◽  
Cross Section ◽  
Cross Sections ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Photon Absorption ◽  
Linear Absorption ◽  
Functional Theory ◽  
Two Photon Absorption ◽  
Two Photon

Two-photon absorption spectra of 2-(2'-hydroxyphenyl)benzoxazole, 2,5-bis(2-benzoxazolyl)phenol and 2,5-bis(2-benzoxazolyl)hydroquinone are modeled by time-dependent density functional theory calculations. In contrast to the linear absorption, where the transitions to the two lowest excited states are leading, the two-photon absorption cross sections are significant for the transitions to higher states which are weak in one-photon absorption spectra. The 2,5-bis(2-benzoxazolyl)phenol and 2,5-bis(2-benzoxazolyl)hydroquinone demonstrate the maximum cross section of about ten times larger than that of 2-(2'-hydroxyphenyl)benzoxazole. The largest value of the cross section is calculated for 2,5-bis(2-benzoxazolyl)hydroquinone to be about 1500 units of Goeppert-Mayer for excitation at 600 nm.

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