THEORETICAL STUDIES OF ONE- AND TWO-PHOTON ABSORPTION PROPERTIES FOR SYMMETRIC MOLECULES BASED ON BIS(STILBENE)DIETHYLENE

2006 ◽  
Vol 05 (03) ◽  
pp. 535-542 ◽  
Author(s):  
SHU-LAN ZHOU ◽  
XIAN ZHAO ◽  
XUE-QIN SUN ◽  
XIU-FENG CHENG
Keyword(s):  
Excited State ◽  
Cross Sections ◽  
Dipole Moments ◽  
Photon Absorption ◽  
Absorption Properties ◽  
Final State ◽  
Transition Dipole ◽  
Two Photon Absorption ◽  
Two Photon ◽  
Acceptor Side

In order to investigate the substituting effects on the two-photon absorption (TPA) cross-section and the position of the TPA peak, the one- and two-photon absorption properties of a series of symmetric molecules with bis(stilbene)diethylene π-conjugated bridge have been studied using ZINDO-SOS method. The transition moments from the ground state to the lowest excited state (M0k) and from the lowest excited state to the TPA final state (Mkn), together with the detuning energy ΔE = E0k - Ekn/2, were calculated using the INDO1 method included in the ZINDO program. The results indicate that bis-donor and bis-acceptor substitutions mainly affect the transition dipole moments M0k and Mkn, and that donor or acceptor side groups have a strong influence on the detuning energy. Meanwhile, it was found that the molecules with the bis-donor structure possess enhanced TPA cross sections, and the molecules with cyano or methoxy side groups have a large red-shift with respect to molecules without side groups.

Ab Initio Design of Two-Photon Absorbing Materials

1999 ◽  
Vol 597 ◽  
Author(s):  
Paul N. Day ◽  
Kiet A. Nguyen ◽  
Ruth Pachter
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Nonlinear Optical ◽  
Dipole Moments ◽  
Transition Dipole Moment ◽  
Photon Absorption ◽  
Transition Dipole ◽  
Two Photon Absorption ◽  
Two Photon ◽  
Absorbing Materials

AbstractTwo-photon absorbing materials such as conjugated polyenes show promise as nonlinear optical materials. Prediction of two-photon absorption frequencies and cross-sections has been limited by the high level of ab initio calculations that must be carried out in order to accurately calculate excited state energies and transition dipole moments, by the size of many of the compounds of interest, and by the difficulty of handling condensed phase effects in the calculations. We have carried out geometry optimizations at the multi-configurational selfconsistent field level on a small polyene, hexatriene, both in the gas-phase and in solution, with the solvent effects being modeled by the effective fragment potential. The excited-state energies have been calculated by the multiconfigurational quasidegenerate perturbation theory. Transition dipole moment calculations have also been carried out, from which the two-photon absorption cross-section can be estimated. The results indicate that just one or two solvent molecules can have a large effect on the nonlinear optical properties of two-photon absorbing materials.

Theoretical studies on the one- and two-photon absorption of tetrabenzoporphyrins and phthalocyanines

2004 ◽  
Vol 82 (1) ◽  
pp. 19-26 ◽  
Author(s):  
Xin Zhou ◽  
Ai-Min Ren ◽  
Ji-Kang Feng ◽  
Xiao-Juan Liu
Keyword(s):  
Dipole Moment ◽  
Cross Sections ◽  
Density Functional ◽  
Transition Dipole Moment ◽  
Photon Absorption ◽  
Transition Dipole ◽  
Two Photon Absorption ◽  
Two Photon ◽  
Order Of Magnitude ◽  
The One

The one-photon absorption (OPA) properties of tetrabenzoporphyrins (TBPs) and phthalocyanines (Pcs) were studied using the semiempirical ZINDO method and time-dependent density functional theory (TDDFT), respectively. The compared results confirmed that the semiempirical ZINDO method was reasonably reliable when calculating the OPA of tetrabenzoporphyrins and phthalocyanines. On the basis of the OPA properties obtained from the ZINDO method, two-photon absorption (TPA) properties of two series of molecules were investigated, using ZINDO and sum-over-states (SOS) methods. The results showed that the TPA cross-sections of all molecules were in the range of 220.6 × 10–50 – 345.9 × 10–50 cm4·s·photon–1, which were in the same order of magnitude as the values reported in the literature. The relatively larger δ(ω) value for Pcs with respect to that for corresponding TBPs originates from larger intramolecular charge transfer, which can be characterized by the difference of dipole moment between S0 and S1 and the transition dipole moment between S1 and S5.Key words: two-photon absorption, ZINDO, sum-over-states, tetrabenzoporphyrin, phthalocyanines.

Thiophene-based pyridine derivatives: synthesis, crystal structures, two-photon absorption properties and bio-imaging applications in the near-IR region

2016 ◽  
Vol 40 (10) ◽  
pp. 8809-8814 ◽  
Author(s):  
Shasha Xu ◽  
Yingzhong Zhu ◽  
Rui Li ◽  
Jian Su ◽  
Shengli Li ◽  
...  
Keyword(s):  
Cross Sections ◽  
High Stability ◽  
Photon Absorption ◽  
Pyridine Derivatives ◽  
Absorption Properties ◽  
Two Photon Absorption ◽  
Two Photon ◽  
Near Ir ◽  
Bio Imaging ◽  
Low Cytotoxicity

Two novel D–π–A structural chromophores showing large 2PA active cross-sections, low cytotoxicity and high stability in near-IR bio-imaging.

scholarly journals Impact of the Subunit Arrangement on the Nonlinear Absorption Properties of Organometallic Complexes with Ruthenium(II) σ-Acetylide and Benzothiadiazole as Building Units §

Inorganics ◽  
2019 ◽  
Vol 7 (5) ◽  
pp. 67
Author(s):  
Eleonora Garoni ◽  
Alessia Colombo ◽  
Kenji Kamada ◽  
Claudia Dragonetti ◽  
Dominique Roberto
Keyword(s):  
Electron Acceptor ◽  
Cross Sections ◽  
Nonlinear Absorption ◽  
Organometallic Complexes ◽  
Photon Absorption ◽  
Absorption Cross ◽  
Absorption Properties ◽  
Two Photon Absorption ◽  
Two Photon ◽  
Resonance Enhancement

In this paper, the nonlinear absorption properties of two complexes consisting of Ru(C≡CPh)(C≡C)(dppe)2 (dppe = Ph2PCH2CH2PPh2) as electron donor (D) and 4,7-di(2-thienyl)benzo[c][1,2,5]thiadiazole as electron acceptor (A) units in two different arrangement, i.e., A–D–A and D–A–D, are presented. They were measured in solution by the femtosecond open-aperture Z-scan method. The complexes show moderate two-photon absorption cross-sections σ(2) of several hundred to one thousand GM (here 1 GM = 10−50 cm4 s molecule−1 photon−1). Although they are formed by the same building units, it was found that the two-photon absorption values of the D–A–D arrangement are six times higher than that of the A–D–A one. This difference can be explained by the number of metal cores (one or two ruthenium centers), the geometrical configurations of the complexes (more or less planar), and the resonance enhancement by lowering the intermediate state.

SUBSTITUENT EFFECT ON TWO-PHOTON ABSORPTION PROPERTIES OF FLUORENE DERIVATIVES

2004 ◽  
Vol 13 (03n04) ◽  
pp. 475-479 ◽  
Author(s):  
JUN KAWAMATA ◽  
MASAHARU AKIBA ◽  
YOSHIO INAGAKI ◽  
TAKEHARU TANI ◽  
AKINORI HARADA
Keyword(s):  
Cross Sections ◽  
Substituent Effect ◽  
Femtosecond Pulse ◽  
Substituent Effects ◽  
Photon Absorption ◽  
Absorption Properties ◽  
Two Photon Absorption ◽  
Ti:Sapphire Laser ◽  
Two Photon ◽  
The Relationship

Two novel fluorene derivatives having cationic substituents were synthesized. Two-photon absorption (TPA) properties of the derivatives were evaluated using the fluorescence-based technique with a femtosecond pulse emitted from a Ti:sapphire laser. Maximum TPA cross-sections of the compounds were estimated from the TPA spectra. Based on the results, the relationship between the TPA cross-sections and the substituent effects of the derivatives were discussed.

Spectral profiles of two-photon absorption: Coherent versus two-step two-photon absorption

2004 ◽  
Vol 846 ◽  
Author(s):  
S. Polyutov ◽  
I. Minkov ◽  
F. Gel'mukhanov ◽  
K. Kamada ◽  
A. Baev ◽  
...  
Keyword(s):  
Cross Sections ◽  
Degrees Of Freedom ◽  
Photon Absorption ◽  
Final State ◽  
Two Photon Absorption ◽  
Two Photon ◽  
Spectral Bands ◽  
Spectral Profiles ◽  
The One ◽  
Spectral Shapes

ABSTRACTWe present a theory of two-photon absorption in solutions which addresses the formation of spectral shapes taking account of the vibrational degrees of freedom. The theory is used to rationalize observed differences between spectral shapes of one- and two-photon absorption. We elaborate on two underlying causes, one trivial and one non-trivial, behind these differences. The first refers simply to the fact that the set of excited electronic states constituting the spectra will have different relative cross sections for one-and two- photon absorption. The second reason is that the two-step and coherent two-photon absorption processes are competing, making the one-and two-photon spectral bands different even considering a single final state. The theory is applied to the N-101 molecule [di-phenyl-amino-nitro-stilbene] which was recently studied experimentally in the paper [ T.-C. Lin, G.S. He, P.N. Prasad, and L.-S. Tan, J. Mater. Chem., 14, 982, 2004.]

scholarly journals Facile synthesis and exploration of excited state assisted two-photon absorption properties of D–A–D type thiophene–pyridine derivatives

2020 ◽  
Vol 19 (5) ◽  
pp. 726-736
Author(s):  
Viprabha Kakekochi ◽  
Sathish Chatnahalli Gangadharappa ◽  
Nikhil P. P. ◽  
Chandrasekharan Keloth ◽  
Ezequiel Wolcan ◽  
...  
Keyword(s):  
Excited State ◽  
Conjugated Polymer ◽  
Photon Absorption ◽  
Pyridine Derivatives ◽  
Facile Synthesis ◽  
Absorption Properties ◽  
Two Photon Absorption ◽  
Two Photon ◽  
Donor Acceptor ◽  
Limiting Threshold

Diagrammatic representation of excited state assisted two-photon absorption (2PA) behavior of a donor–acceptor type conjugated polymer (P2TPy) exhibiting an extremely low optical limiting threshold.

Studies on the two-photon absorption properties of trigonal dehydrobenzo[18]annulenes

2004 ◽  
Vol 82 (7) ◽  
pp. 1172-1178 ◽  
Author(s):  
Xin Zhou ◽  
Ai-Min Ren ◽  
Ji-Kang Feng ◽  
Xiao-Juan Liu
Keyword(s):  
Dipole Moment ◽  
Cross Section ◽  
Intermediate State ◽  
Density Functional ◽  
Transition Dipole Moment ◽  
Photon Absorption ◽  
Absorption Properties ◽  
Transition Dipole ◽  
Two Photon Absorption ◽  
Two Photon

The one-photon and two-photon absorption properties of donor–acceptor substituted dehydrobenzo[18]annulenes were determined by using density functional theory and ZINDO methods. The macrocycle containing C2v symmetry exhibited the largest TPA cross-section value of 3376 × 10–50 cm4 s/photon. The calculated results indicate that the TPA response in the whole molecule comes from the contribution of that in the every side in the trigon. It is notable that the magnitudes of the transition dipole moment from the virtual intermediate state to the TPA final state and the dipole moment difference between the ground state and the virtual intermediate state play important roles in increasing the TPA cross-section value. This series of molecules can circumvent the trade-off between efficiency and transparency, and they provide a promising direction for the further development of novel two-dimensional molecules with such properties.Key words: two-photon absorption, ZINDO, sum-over-states, dehydrobenzo[18] annulenes, transparency.

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