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.

Computational study on optical and NLO properties of Donor-Acceptor interaction molecules containing triazolobenzothiadiazole or benzothiadiazole central acceptor core

2021 ◽  
Author(s):  
Lijing Gong ◽  
Xiangyu Zhang ◽  
Cheng Ma
Keyword(s):  
Computational Study ◽  
Dft Theory ◽  
Acceptor Interaction ◽  
Nlo Properties ◽  
Td Dft ◽  
Donor Acceptor

In this paper, based on the reported OTTAB, OTTTB and eight newly designed compounds, the DFT/TD-DFT theory is utilized to study the influence of the electron-accepting ability of the central...

Computational Study on the Kinetics and Mechanisms of Unimolecular Reactions of (Z)-(Z)-N-(λ5-phosphanylidene) Formohydrazonic Formic Anhydride: Intramolecular aza-Wittig Reaction in Competition with Mumm Rearrangement

2020 ◽  
Vol 17 (11) ◽  
pp. 884-889
Author(s):  
Somayeh Mirdoraghi ◽  
Hamed Douroudgari ◽  
Farideh Piri ◽  
Morteza Vahedpour
Keyword(s):  
Rate Constants ◽  
Density Functional ◽  
Wittig Reaction ◽  
Computational Study ◽  
Single Step ◽  
Low Energy ◽  
Coupled Cluster ◽  
Unimolecular Reaction ◽  
Single Step Reaction ◽  
Good Agreement

For (Z)-(Z)-N-(λ5-phosphanylidene) formohydrazonic formic anhydride, Aza-Wittig reaction and Mumm rearrangement are studied using both density functional and coupled cluster theories. For this purpose, two different products starting from one substrate are considered that are competing with each other. The obtained products, P1 and P2, are thermodynamically favorable. The product of the aza-Wittig reaction, P1, is more stable than the product of Mumm rearrangement (P2). For the mentioned products, just one reliable pathway is separately proposed based on unimolecular reaction. Therefore, the rate constants based on RRKM theory in 300-600 K temperature range are calculated. Results show that the P1 generation pathway is a suitable path due to low energy barriers than the path P2. The first path has three steps with three transition states, TS1, TS2, and TS3. The P2 production path is a single-step reaction. In CCSD level, the computed barrier energies are 14.55, 2.196, and 10.67 kcal/mol for Aza-Wittig reaction and 42.41 kcal/mol for Mumm rearrangement in comparison with the corresponding complexes or reactants. For final products, the results of the computational study are in a good agreement with experimental predictions.

scholarly journals Quantitative Breast Density in Contrast-Enhanced Mammography

2021 ◽  
Vol 10 (15) ◽  
pp. 3309
Author(s):  
Gisella Gennaro ◽  
Melissa L. Hill ◽  
Elisabetta Bezzon ◽  
Francesca Caumo
Keyword(s):  
Breast Density ◽  
Potential Role ◽  
Multiple Correlation Coefficient ◽  
Low Energy ◽  
Coefficient Of Determination ◽  
Contrast Enhanced ◽  
Increased Risk ◽  
Significant Difference ◽  
Automatic Software ◽  
The Relationship

Contrast-enhanced mammography (CEM) demonstrates a potential role in personalized screening models, in particular for women at increased risk and women with dense breasts. In this study, volumetric breast density (VBD) measured in CEM images was compared with VBD obtained from digital mammography (DM) or tomosynthesis (DBT) images. A total of 150 women who underwent CEM between March 2019 and December 2020, having at least a DM/DBT study performed before/after CEM, were included. Low-energy CEM (LE-CEM) and DM/DBT images were processed with automatic software to obtain the VBD. VBDs from the paired datasets were compared by Wilcoxon tests. A multivariate regression model was applied to analyze the relationship between VBD differences and multiple independent variables certainly or potentially affecting VBD. Median VBD was comparable for LE-CEM and DM/DBT (12.73% vs. 12.39%), not evidencing any statistically significant difference (p = 0.5855). VBD differences between LE-CEM and DM were associated with significant differences of glandular volume, breast thickness, compression force and pressure, contact area, and nipple-to-posterior-edge distance, i.e., variables reflecting differences in breast positioning (coefficient of determination 0.6023; multiple correlation coefficient 0.7761). Volumetric breast density was obtained from low-energy contrast-enhanced spectral mammography and was not significantly different from volumetric breast density measured from standard mammograms.

Thiophene-based twisted bistricyclic aromatic ene with tricoordinate boron: a new n-type semiconductor

2021 ◽  
Vol 57 (11) ◽  
pp. 1316-1319
Author(s):  
Yohei Adachi ◽  
Takanori Nomura ◽  
Shion Tazuhara ◽  
Hiroyoshi Naito ◽  
Joji Ohshita
Keyword(s):  
Energy Absorption ◽  
Field Effect ◽  
Low Energy ◽  
Type Semiconductor ◽  
Electron Field

A new boron-embedded bistricyclic aromatic ene (BAE) exhibits a low-energy absorption and obvious n-type semiconducting character with moderate electron field-effect mobilities in OFETs.

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.

scholarly journals PROJECTIVE SUPERSPACE AS A DOUBLE-PUNCTURED HARMONIC SUPERSPACE

1999 ◽  
Vol 14 (11) ◽  
pp. 1737-1757 ◽  
Author(s):  
SERGEI M. KUZENKO
Keyword(s):  
Effective Action ◽  
Low Energy ◽  
Harmonic Superspace ◽  
Yang Mills ◽  
Projective Superspace ◽  
The Relationship

We analyze the relationship between the N=2 harmonic and projective superspaces, which are the only approaches developed to describe general N=2 super-Yang–Mills theories in terms of off-shell supermultiplets with conventional supersymmetry. The structure of low energy hypermultiplet effective action is briefly discussed.

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