scholarly journals A radical mixed-ligand gold bis(dithiolene) complex

2021 ◽  
Vol 57 (13) ◽  
pp. 1615-1618
Author(s):  
Romain Perochon ◽  
Frédéric Barrière ◽  
Olivier Jeannin ◽  
Lidia Piekara-Sady ◽  
Marc Fourmigué

Asymmetry in the electronic structure of a mixed-ligand gold bis(dithiolene) complex explains its peculiar optical, electrochemical and structural features.

2014 ◽  
Vol 50 (53) ◽  
pp. 6949-6966 ◽  
Author(s):  
Soji Shimizu ◽  
Nagao Kobayashi

This feature article summarizes recent contributions of the authors in the synthesis of structurally-modified subphthalocyanines, which covers (1) modification of the conjugated system, (2) core-modification, and (3) exterior-modification.


Computation ◽  
2013 ◽  
Vol 1 (1) ◽  
pp. 16-26 ◽  
Author(s):  
Csaba Szakacs ◽  
Erika Merschrod S. ◽  
Kristin Poduska

2020 ◽  
Author(s):  
Matthew Montemore ◽  
Chukwudi F. Nwaokorie ◽  
Gbolade O. Kayode

Intensive research in catalysis has resulted in design parameters for many important catalytic reactions; however, designing new catalysts remains difficult, partly due to the time and expense needed to screen a large number of potential catalytic surfaces. Here, we create a general, efficient model that can be used to screen surface alloys for many reactions without any quantum-based calculations. This model allows the prediction of the adsorption energies of a variety of species (explicitly shown for C, N, O, OH, H, S, K, F) on metal alloy surfaces that include combinations of nearly all of the d-block metals. We find that a few simple structural features, chosen using data-driven techniques and physical understanding, can be used to predict electronic structure properties. These electronic structure properties are then used to predict adsorption energies, which are in turn used to predict catalytic performance. This framework is interpretable and gives insight into how underlying structural features affect adsorption and catalytic performance. We apply the model to screen more than 10<sup>7</sup> unique surface sites on approximately 10<sup>6</sup> unique surfaces for 7 important reactions. We identify novel surfaces with high predicted catalytic performance, and demonstrate challenges and opportunities in catalyst development using surface alloys. This work shows the utility of a general, reusable model that can be applied in new contexts without requiring new data to be generated.<br>


1984 ◽  
Vol 39 (3) ◽  
pp. 267-275 ◽  
Author(s):  
Mirjana Eckert-Maksić

AbstractThe molecular and electronic structure of 4H-pyran-4-one and its mono- and disubstituted sulfur analogues (1-4) are studied by the MNDO method. The salient structural features are qualitatively reproduced and the trend of changes of geometric parameters is in good agreement with experiment. The charge distributions exhibit strong polarization due to the large π-electron drift toward the exo-heteroatom. The protonated conjugated acids are considered too. It is found that exo-heteroatom protonation is favoured by 60-80 kcal/mol over the attachment of the proton to the intraring heteroatom. This is in accordance with experimental evidence. It is rationalized by the higher electron density centered on the exo-heteroatom and the appreciable increase in aromatic cyclic conjugation taking place upon the exo-protonation.


2020 ◽  
pp. 129632
Author(s):  
Ginikachukwu Grace Nnabuike ◽  
Sukanta Mondal ◽  
Sunita Salunke-Gawali ◽  
Archana S. Patil ◽  
Ray J. Butcher ◽  
...  

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