Synthesis of Double and Quadruple Butterfly Fe/E Cluster Complexes via a New Type of Selenium-Centered Anions (μ-RE)(μ-Se-)[Fe2(CO)6]2(μ4-Se) (E = S, Se, Te) Derived from Novel Reaction of [(μ-RE)(μ-CO)[Fe2(CO)6]-with (μ-Se2)Fe2(CO)6. Crystal Structures ofμ4-Se-Containing Double Clusters (μ-EtS)(μ-PhCH2Se)[Fe2(CO)6]2(μ4-Se), (μ-p-MeC6H4Se)(μ-MeSe)[Fe2(CO)6]2(μ4-Se), and (μ-p-MeC6H4Te)(μ-MeSe)[Fe2(CO)6]2(μ4-Se)

2001 ◽  
Vol 20 (15) ◽  
pp. 3293-3298 ◽  
Author(s):  
Li-Cheng Song ◽  
Jing Yang ◽  
Qing-Mei Hu ◽  
Qiang-Jin Wu
Keyword(s):  
Crystal Structures ◽  
Cluster Complexes ◽  
New Type

Synthesis, Crystal Structures, and Nonlinear Optical (NLO) Properties of New Schiff-Base Nickel(II) Complexes. Toward a New Type of Molecular Switch?

2005 ◽  
Vol 44 (6) ◽  
pp. 1973-1982 ◽  
Author(s):  
Jean Pierre Costes ◽  
Jean François Lamère ◽  
Christine Lepetit ◽  
Pascal G. Lacroix ◽  
Françoise Dahan ◽  
...  
Keyword(s):  
Schiff Base ◽  
Crystal Structures ◽  
Nonlinear Optical ◽  
Molecular Switch ◽  
Nlo Properties ◽  
New Type

Tartrate-stabilized titanium-oxo clusters containing sulfonate chromophore ligands: Synthesis, crystal structures and photochemical properties

2021 ◽  
Author(s):  
Wen-Yu Mou ◽  
Bin Xie ◽  
Xiaolong Li ◽  
Chuan Lai ◽  
Tao Li ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Functional Materials ◽  
New Type ◽  
Photochemical Properties ◽  
Novel Structures

Titanium-oxo clusters (TOCs), as a new type of molecular functional materials, have become one of the key research contents due to their novel structures and fascinating properties. Herein, two new...

Transferable force field for crystal structure predictions, investigation of performance and exploration of different rescoring strategies using DFT-D methods

2016 ◽  
Vol 72 (4) ◽  
pp. 460-476 ◽  
Author(s):  
Anders Broo ◽  
Sten O. Nilsson Lill
Keyword(s):  
Crystal Structure ◽  
Force Field ◽  
Crystal Structures ◽  
Density Functional ◽  
Geometry Optimization ◽  
Field Methods ◽  
Functional Theory ◽  
Ranking List ◽  
Drug Molecules ◽  
New Type

A new force field, here called AZ-FF, aimed at being used for crystal structure predictions, has been developed. The force field is transferable to a new type of chemistry without additional training or modifications. This makes the force field very useful in the prediction of crystal structures of new drug molecules since the time-consuming step of developing a new force field for each new molecule is circumvented. The accuracy of the force field was tested on a set of 40 drug-like molecules and found to be very good where observed crystal structures are found at the top of the ranked list of tentative crystal structures. Re-ranking with dispersion-corrected density functional theory (DFT-D) methods further improves the scoring. After DFT-D geometry optimization the observed crystal structure is found at the leading top of the ranking list. DFT-D methods and force field methods have been evaluated for use in predicting properties such as phase transitions upon heating, mechanical properties or intrinsic crystalline solubility. The utility of using crystal structure predictions and the associated material properties in risk assessment in connection with form selection in the drug development process is discussed.

Syntheses, crystal structures, magnetochemistry and catechol oxidase activity of a tetracopper(ii) compound and a new type of dicopper(ii)-based 1D coordination polymer

2017 ◽  
Vol 41 (11) ◽  
pp. 4689-4701 ◽  
Author(s):  
Leena Mandal ◽  
Shuvankar Mandal ◽  
Sasankasekhar Mohanta
Keyword(s):  
Schiff Base ◽  
Coordination Polymer ◽  
Crystal Structures ◽  
Schiff Base Ligand ◽  
Oxidase Activity ◽  
Catechol Oxidase ◽  
Tetranuclear Cluster ◽  
One Dimensional ◽  
1D Coordination Polymer ◽  
New Type

One phenoxo–hydroxo bridged tetranuclear cluster and one phenoxo-µ1,1-azido-µ1,3-azido bridged one-dimensional coordination polymer of copper(ii) derived from a Schiff base ligand are described.

Syntheses and crystal structures of lithium and niobium complexes containing a new type of monoanionic “scorpionate” ligand †

1999 ◽  
pp. 3537-3539 ◽  
Author(s):  
A. Otero ◽  
J. Fernández-Baeza ◽  
J. Tejeda ◽  
A. Antiñolo ◽  
F. Carrillo-Hermosilla ◽  
...  
Keyword(s):  
Crystal Structures ◽  
New Type ◽  
Niobium Complexes ◽  
Scorpionate Ligand
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