scholarly journals Bond-bending isomerism of Au2I3−: competition between covalent bonding and aurophilicity

2016 ◽  
Vol 7 (1) ◽  
pp. 475-481 ◽  
Author(s):  
Wan-Lu Li ◽  
Hong-Tao Liu ◽  
Tian Jian ◽  
Gary V. Lopez ◽  
Zachary A. Piazza ◽  
...  

Two isomers, different only by bond angles, are discovered for Au2I3−, due to competition between aurophilic interactions and covalent bonding.

2019 ◽  
Author(s):  
Guo-Zhang Huang ◽  
Ze-Yu Ruan ◽  
Jie-Yu Zheng ◽  
Yan-Cong Chen ◽  
Si-Guo Wu ◽  
...  

<p><a></a>Controlling molecular magnetic anisotropy via structural engineering is delicate and fascinating, especially for single-molecule magnets (SMMs). Herein a family of dysprosium single-ion magnets (SIMs) sitting in pentagonal bipyramid geometry have been synthesized with the variable-size terminal ligands and counter anions, through which the subtle coordination geometry of Dy(III) can be finely tuned based on the size effect. The effective energy barrier (Ueff) successfully increases from 439 K to 632 K and the magnetic hysteresis temperature (under a 200 Oe/s sweep rate) raises from 11 K to 24 K. Based on the crystal-field theory, a semi-quantitative magneto-structural correlation deducing experimentally for the first time is revealed that the Ueff is linearly proportional to the structural-related value S2<sup>0</sup> corresponding to the axial coordination bond lengths and the bond angles. Through the evaluation of the remanent magnetization from hysteresis, quantum tunneling of magnetization (QTM) is found to exhibit negative correlation with the structural-related value S<sub>tun</sub> corresponding to the axial coordination bond angles.<br></p>


2019 ◽  
Author(s):  
Federica Trudu ◽  
gloria tabacchi ◽  
Ettore Fois

1) main text file of the paper: "Computational modeling of open framework silicates: probing straight bond angles in ferrierite reveals intriguing links between mineralogy, nanomaterial science and technological applications"<div>by F. Trudu, G. Tabacchi, E. Fois (pdf file)</div><div>2) supporting information (pdf file)</div><div>3) zip folder containing relevant data files in cif format</div><div><br></div><div>Twitter handle of the submitting author:</div><div>@BL76276</div>


Author(s):  
Moorthiraman Murugan ◽  
Rajaram Rajamohan ◽  
Arumugam Anitha ◽  
Madi Fatiha

2014 ◽  
Vol 113 (18) ◽  
Author(s):  
Juan Salafranca ◽  
Julián Rincón ◽  
Javier Tornos ◽  
Carlos León ◽  
Jacobo Santamaria ◽  
...  

2012 ◽  
Vol 108 (6) ◽  
Author(s):  
J. T. Okada ◽  
P. H.-L. Sit ◽  
Y. Watanabe ◽  
Y. J. Wang ◽  
B. Barbiellini ◽  
...  

2020 ◽  
Vol 0 (0) ◽  
Author(s):  
Felix Lederle ◽  
Eike G. Hübner

Abstract3D models of chemical structures are an important tool for chemistry lectures and exercises. Usually, simplified models based on standard bond length and angles are used. These models allow for a visualized discussion of (stereo)chemical aspects, but they do not represent the true spatial conditions. 3D-printing technologies facilitate the production of scale models. Several protocols describe the process from X-ray structures, calculated geometries or virtual molecules to printable files. In contrast, only a few examples describe the integration of scaled models in lecture courses. True bond angles and scaled bond lengths allow for a detailed discussion of the geometry and parameters derived therefrom, for example double bond character, aromaticity and many more. Here, we report a complete organic chemistry/stereochemistry lecture course and exercise based on a set of 37 scale models made from poly(lactic acid) as sustainable material. All models have been derived from X-ray structures and quantum chemical calculations. Consequently, the models reflect the true structure as close as possible. A fixed scaling factor of 1 : 1.8·108 has been applied to all models. Hands-on measuring of bond angles and bond length leads to an interactive course. The course has been evaluated with a very positive feedback.


Author(s):  
Jun Liu ◽  
Li Cao ◽  
Paul C. Klauser ◽  
Rujin Cheng ◽  
Viktoriya Y. Berdan ◽  
...  
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