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...

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 A novel class of translationally invariant spin chains with long-range interactions

2020 ◽  
Vol 2020 (8) ◽  
Author(s):  
B. Basu-Mallick ◽  
F. Finkel ◽  
A. González-López
Keyword(s):  
Long Range ◽  
Degrees Of Freedom ◽  
Spin Chains ◽  
Open Chain ◽  
New Class ◽  
Spin Interactions ◽  
Long Range Interactions ◽  
Spin Reversal ◽  
Twisted Yangian ◽  
Internal Degrees Of Freedom

Abstract We introduce a new class of open, translationally invariant spin chains with long-range interactions depending on both spin permutation and (polarized) spin reversal operators, which includes the Haldane-Shastry chain as a particular degenerate case. The new class is characterized by the fact that the Hamiltonian is invariant under “twisted” translations, combining an ordinary translation with a spin flip at one end of the chain. It includes a remarkable model with elliptic spin-spin interactions, smoothly interpolating between the XXX Heisenberg model with anti-periodic boundary conditions and a new open chain with sites uniformly spaced on a half-circle and interactions inversely proportional to the square of the distance between the spins. We are able to compute in closed form the partition function of the latter chain, thereby obtaining a complete description of its spectrum in terms of a pair of independent su(1|1) and su(m/2) motifs when the number m of internal degrees of freedom is even. This implies that the even m model is invariant under the direct sum of the Yangians Y (gl(1|1)) and Y (gl(0|m/2)). We also analyze several statistical properties of the new chain’s spectrum. In particular, we show that it is highly degenerate, which strongly suggests the existence of an underlying (twisted) Yangian symmetry also for odd m.

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

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

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.

Design of nickel donor–acceptor dithiolenes for 2nd order nonlinear optics: an experimental and computational study

2019 ◽  
Vol 43 (32) ◽  
pp. 12570-12579 ◽  
Author(s):  
Salahuddin S. Attar ◽  
Luciano Marchiò ◽  
Luca Pilia ◽  
Maria F. Casula ◽  
Davide Espa ◽  
...  
Keyword(s):  
Nonlinear Optics ◽  
Energy Absorption ◽  
Computational Study ◽  
Low Energy ◽  
Nlo Properties ◽  
Donor Acceptor ◽  
The Relationship ◽  
Donor Capability

This study, concerning the influence on the NLO properties of a remote functionality in the donor of D–Ni–A dithiolenes 1–4, allows to point out the relationship between NLO properties and the donor capability in modulating the low-energy absorption.

Two novel donor–acceptor hybrid heterostructures with enhanced visible-light photocatalytic properties

2018 ◽  
Vol 47 (35) ◽  
pp. 12041-12045 ◽  
Author(s):  
Jian-Jun Liu ◽  
Zheng Xiang ◽  
Ying-Fang Guan ◽  
Chang-Cang Huang ◽  
Mei-Jin Lin
Keyword(s):  
Visible Light ◽  
Photocatalytic Degradation ◽  
Visible Light Irradiation ◽  
Organic Dyes ◽  
Metal Cations ◽  
Light Irradiation ◽  
Photocatalytic Properties ◽  
Highly Efficient ◽  
Donor Acceptor ◽  
Visible Light Photocatalytic

The ternary combination of metal cations, CuI and viologen based carboxylate leads to two donor–acceptor hybrid heterostructures, which exhibit highly efficient photocatalytic degradation activities towards organic dyes under visible light irradiation.

Open chain nitrogen compounds. Part XIII. 1-Aryl-3-arylthiomethyl-3-methyltriazenes and 3-(arylazo)-1,3-thiazolidines

1988 ◽  
Vol 66 (10) ◽  
pp. 2487-2491 ◽  
Author(s):  
Keith Vaughan ◽  
Hartford W. Manning ◽  
Marcus P. Merrin ◽  
Donald L. Hooper
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Active Metabolite ◽  
Aqueous Acetone ◽  
Rotational Isomerism ◽  
Nitrogen Compounds ◽  
Open Chain ◽  
New Class ◽  
Nuclear Magnetic Resonance Spectra ◽  
Show Evidence

Reaction of 3-acetoxymethyl-1-aryl-3-methyltriazenes with sodium thiophenolate or thiocresolate in anhydrous dimethylformamide affords a new series of 3-arylthiomethyltriazenes (2), Ar-S-CH2-NMe-N=N-Ar′. These triazenes are remarkably labile in aqueous buffer and may be good pro-drugs for the active metabolite of the antitumour dimethyltriazenes. The reaction of arenediazonium fluoroborates with 1,3-thiazolidine in aqueous acetone affords a new series of N-arylazo-1,3-thiazolidines (4); the arylazothiazolidines represent a new class of triazene in which the N3 nitrogen is incorporated into a heterocyclic unit, in this case a 1,3-thiazolidine. Nuclear magnetic resonance spectra of the arylazothiazolidines show evidence for rotational isomerism of the exocyclic N2—N3 bond in the triazene moiety.

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