Triply twisted Möbius annulene: a new class of two-photon active material – a computational study

2015 ◽  
Vol 17 (10) ◽  
pp. 6827-6833 ◽  
Author(s):  
Varun Kundi ◽  
Md Mehboob Alam ◽  
Pompozhi Protasis Thankachan
Keyword(s):  
Computational Study ◽  
Active Material ◽  
New Class ◽  
Two Photon ◽  
Donor Acceptor

The present study clearly reveals that the triply twisted Möbius annulene molecules decorated with suitable donor–acceptor groups can be used as a potential two-photon active material.

scholarly journals Redesigning Donor-Acceptor Stenhouse Adduct Photoswitches through a joint experimental and computational study

2021 ◽  
Author(s):  
Romain Berraud-Pache ◽  
Eduardo Santamaría-Aranda ◽  
Bernardo De Souza ◽  
Giovanni Bistoni ◽  
Frank Neese ◽  
...  
Keyword(s):  
Computational Study ◽  
Light Irradiation ◽  
Open Chain ◽  
New Class ◽  
Donor Acceptor

Many studies have recently explored a new class of reversible photoswitching compounds named Donor-Acceptor Stenhouse Adducts (DASAs). Upon light irradiation, these systems evolve from a coloured open-chain to a colourless...

Probing the nature of donor–acceptor effects in conjugated materials: a joint experimental and computational study of model conjugated oligomers

2021 ◽  
Author(s):  
Trent E. Anderson ◽  
Evan W. Culver ◽  
Irene Badía-Domínguez ◽  
Wyatt D. Wilcox ◽  
Claire E. Buysse ◽  
...  
Keyword(s):  
Computational Study ◽  
Conjugated Oligomers ◽  
Conjugated Materials ◽  
Donor Acceptor

Model dimers consisting of a traditional strong donor, a traditional strong acceptor, and ambipolar thieno[3,4-b]pyrazine were studied to provide a deeper understanding of donor–acceptor interactions and their application to conjugated materials.

A New Class of Organic Donor—Acceptor Molecules with Large Third-Order Optical Nonlinearities.

ChemInform ◽  
2005 ◽  
Vol 36 (25) ◽  
Author(s):  
Tsuyoshi Michinobu ◽  
Joshua C. May ◽  
Jin H. Lim ◽  
Corinne Boudon ◽  
Jean-Paul Gisselbrecht ◽  
...  
Keyword(s):  
Optical Nonlinearities ◽  
Third Order ◽  
New Class ◽  
Donor Acceptor ◽  
Acceptor Molecules

scholarly journals Tuning of Hyperpolarizability, One- and Two-Photon Absorption of D-A and D-A-A Type Intramolecular Charge Transfer Based Sensors

2019 ◽  
Author(s):  
Pralok K. Samanta ◽  
Md Mehboob Alam ◽  
Ramprasad Misra ◽  
Swapan K. Pati
Keyword(s):  
Charge Transfer ◽  
Gas Phase ◽  
Density Functional ◽  
Intramolecular Charge Transfer ◽  
Photon Absorption ◽  
First Hyperpolarizability ◽  
Two Photon Absorption ◽  
Two Photon ◽  
Nlo Response ◽  
Donor Acceptor

Solvents play an important role in shaping the intramolecular charge transfer (ICT) properties of π-conjugated molecules, which in turn can affect their one-photon absorption (OPA) and two-photon absorption (TPA) as well as the static (hyper)polarizabilities. Here, we study the effect of solvent and donor-acceptor arrangement on linear and nonlinear optical (NLO) response properties of two novel ICT-based fluorescent sensors, one consisting of hemicyanine and dimethylaniline as electron withdrawing and donating groups (molecule 1), respectively and its boron-dipyrromethene (BODIPY, molecule 2)-fused counterpart (molecule 3). Density functional theoretical (DFT) calculations using long-range corrected CAM-B3LYP and M06-2X functionals, suitable for studying properties of ICT molecules, are employed to calculate the desired properties. The dipole moment (µ) as well as the total first hyperpolarizability (β<sub>total</sub>) of the studied molecules in the gas phase is dominantly dictated by the component in the direction of charge transfer. The ratios of vector component of first hyperpolarizability (β<sub>vec</sub>) to β<sub>total</sub> also reveal unidirectional charge transfer process. The properties of the medium significantly affect the OPA, hyperpolarizability and TPA properties of the studied molecules. Time dependent DFT (TDDFT) calculations suggest interchanging between two lowest excited states of molecule 3 from the gas phase to salvation. The direction of charge polarization and dominant transitions among molecular orbitals involved in the OPA and TPA processes are studied. The results presented are expected to be useful in tuning the NLO response of many ICT-based chromophores, especially those with BODIPY acceptors.<br>

Computational Study on the Selectivity of Donor/Acceptor-Substituted Rhodium Carbenoids

2009 ◽  
Vol 74 (17) ◽  
pp. 6555-6563 ◽  
Author(s):  
Jørn Hansen ◽  
Jochen Autschbach ◽  
Huw M. L. Davies
Keyword(s):  
Computational Study ◽  
Rhodium Carbenoids ◽  
Donor Acceptor

scholarly journals Correction: Towards efficient initiators for two-photon induced polymerization: fine tuning of the donor/acceptor properties

2019 ◽  
Vol 4 (2) ◽  
pp. 449-449
Author(s):  
Brigitte Holzer ◽  
Markus Lunzer ◽  
Arnulf Rosspeintner ◽  
Giuseppe Licari ◽  
Maximilian Tromayer ◽  
...  
Keyword(s):  
Fine Tuning ◽  
Two Photon ◽  
Donor Acceptor

Correction for ‘Towards efficient initiators for two-photon induced polymerization: fine tuning of the donor/acceptor properties’ by Brigitte Holzer et al., Mol. Syst. Des. Eng., 2019, DOI: 10.1039/c8me00101d.

Multiple Intramolecular Charge Transfers in Multimodular Donor–Acceptor Chromophores with Large Two-Photon Absorption

2020 ◽  
Vol 124 (45) ◽  
pp. 24631-24643
Author(s):  
Yogajivan Rout ◽  
Alessio Cesaretti ◽  
Elena Ferraguzzi ◽  
Benedetta Carlotti ◽  
Rajneesh Misra
Keyword(s):  
Photon Absorption ◽  
Two Photon Absorption ◽  
Two Photon ◽  
Donor Acceptor

Computational study on GaCl3-mediated reactions of donor–acceptor cyclopropanes with aromatic aldehydes: mechanism and role of GaCl3 and aldehydes

2018 ◽  
Vol 5 (10) ◽  
pp. 1702-1712 ◽  
Author(s):  
Peng-Cheng Tu ◽  
Lin Zhou ◽  
Alexander M. Kirillov ◽  
Ran Fang ◽  
Lizi Yang
Keyword(s):  
Computational Study ◽  
Aromatic Aldehydes ◽  
Donor Acceptor

The mechanism and role of GaCl3 and aldehydes for the GaCl3-mediated reaction of donor–acceptor (D–A) cyclopropanes are clarified through our calculations.

Strategy towards large two-photon absorption cross-sections for diketopyrrolopyrroles

2015 ◽  
Vol 3 (4) ◽  
pp. 742-749 ◽  
Author(s):  
Anna Purc ◽  
Krzysztof Sobczyk ◽  
Yusuke Sakagami ◽  
Akihiro Ando ◽  
Kenji Kamada ◽  
...  
Keyword(s):  
Cross Sections ◽  
Photon Absorption ◽  
Absorption Cross ◽  
Two Photon Absorption ◽  
Two Photon ◽  
Donor Acceptor

Decorating diketopyrrolopyrroles with strongly electron-rich heterocycles led to donor–acceptor–donor architectures possessing two-photon brightness 850–1900 GM.

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