657, a method for estimating tetrahedral bond angles

2001 ◽  
Vol 25 (5) ◽  
pp. 772-774
Author(s):  
Edward McNelis ◽  
Maureen Blandino
Keyword(s):  
Bond Angles ◽  
Tetrahedral Bond

scholarly journals What’s in an Atom? a Comparison of Carbon and Silicon-Centered Amidinium···carboxylate Frameworks

2020 ◽  
Author(s):  
Stephanie Boer ◽  
Li-Juan Yu ◽  
Tobias Genet ◽  
Kaycee Low ◽  
Duncan Cullen ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Building Blocks ◽  
Cambridge Structural Database ◽  
Bond Angles ◽  
Framework Materials ◽  
Carboxylate Anions ◽  
Tetrahedral Bond ◽  
Structural Database ◽  
Apparent Similarity

<div><div><div><p>Despite their apparent similarity, framework materials based on tetraphenylmethane and tetraphenylsilane building blocks often have quite different structures and topologies. Herein, we describe a new silicon tetraamidinium compound and use it to prepare crystalline hydrogen bonded frameworks with carboxylate anions in water. The silicon-containing frameworks are compared with those prepared from the analogous carbon tetraamidinium: when biphenyldicarboxylate or tetrakis(4-carboxyphenyl)methane anions were used similar channel-containing networks are observed for both the silicon and carbon tetraamidinium. When terephthalate or bicarbonate anions were used, different products form. Insights into possible reasons for the different products are provided by a survey of the Cambridge Structural Database and quantum chemical calculations, both of which indicate that, contrary to expectations, tetraphenylsilane derivatives have less geometrical flexibility than tetraphenylmethane derivatives, i.e. they are less able to distort away from ideal tetrahedral bond angles.</p></div></div></div>

Crystal structures of 3/4-pyridyl-based thiosemicarbazones and related Cu and Ni coordination compounds

2022 ◽  
Vol 78 (1) ◽  
Author(s):  
Tarlok Singh Lobana ◽  
Mani Kaushal ◽  
Robin Bhatia ◽  
Ritu Bala ◽  
Ray J. Butcher ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Coordination Compounds ◽  
Bond Angle ◽  
Donor Atom ◽  
Neutral Form ◽  
Bond Angles ◽  
Square Planar ◽  
Tetrahedral Bond

In this investigation, the crystal structures of the thio-ligands 3-formylpyridine 4-phenylthiosemicarbazone (C13H12N4S, 1) and 4-benzoylpyridine 4-ethylthiosemicarbazone (C15H16N4S, 2), and of two new coordination compounds, chlorido(3-formylpyridine 4-phenylthiosemicarbazone-κS)bis(triphenylphosphane-κP)copper(I) acetonitrile monosolvate, [CuCl(C13H12N4S)(C18H15P)2]·CH3CN, 3, and bis(3-formylpyridine 4-ethylthiosemicarbazonato-κ2 N 1,S)nickel(II), [Ni(C9H11N4S)2], 4, are reported. In complex 3, the thio-ligand coordinates in a neutral form to the Cu atom through its S-donor atom, and in complex 4, the anionic thio-ligand chelates to the Ni atom through N- and S-donor atoms. The geometry of complex 3 is distorted tetrahedral [bond angles 99.70 (5)–123.23 (5)°], with the P—Cu—P bond angle being the largest, while that of complex 4 is square planar, with trans-S—Ni—S and N—Ni—N bond angles of 180°.

Dihedral Angles of the Cycloheptane Ring

1988 ◽  
Vol 41 (7) ◽  
pp. 1139 ◽  
Author(s):  
GA Bottomley
Keyword(s):  
Membered Ring ◽  
Dihedral Angles ◽  
Bond Angles ◽  
Bond Lengths ◽  
Tetrahedral Bond

A method is described for calculating sets of dihedral angles in a seven- membered ring with equal tetrahedral bond angles and equal bond lengths. Representative values are given for the separate chair and boat manifolds of solutions.

scholarly journals Thermal evolution of antiferromagnetic correlations and tetrahedral bond angles in superconductingFeTe1−xSex

2016 ◽  
Vol 93 (10) ◽  
Author(s):  
Zhijun Xu ◽  
J. A. Schneeloch ◽  
Jinsheng Wen ◽  
E. S. Božin ◽  
G. E. Granroth ◽  
...  
Keyword(s):  
Thermal Evolution ◽  
Bond Angles ◽  
Antiferromagnetic Correlations ◽  
Tetrahedral Bond

scholarly journals What’s in an Atom? a Comparison of Carbon and Silicon-Centered Amidinium···carboxylate Frameworks

2020 ◽  
Author(s):  
Stephanie Boer ◽  
Li-Juan Yu ◽  
Tobias Genet ◽  
Kaycee Low ◽  
Duncan Cullen ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Building Blocks ◽  
Cambridge Structural Database ◽  
Bond Angles ◽  
Framework Materials ◽  
Carboxylate Anions ◽  
Tetrahedral Bond ◽  
Structural Database ◽  
Apparent Similarity

<div><div><div><p>Despite their apparent similarity, framework materials based on tetraphenylmethane and tetraphenylsilane building blocks often have quite different structures and topologies. Herein, we describe a new silicon tetraamidinium compound and use it to prepare crystalline hydrogen bonded frameworks with carboxylate anions in water. The silicon-containing frameworks are compared with those prepared from the analogous carbon tetraamidinium: when biphenyldicarboxylate or tetrakis(4-carboxyphenyl)methane anions were used similar channel-containing networks are observed for both the silicon and carbon tetraamidinium. When terephthalate or bicarbonate anions were used, different products form. Insights into possible reasons for the different products are provided by a survey of the Cambridge Structural Database and quantum chemical calculations, both of which indicate that, contrary to expectations, tetraphenylsilane derivatives have less geometrical flexibility than tetraphenylmethane derivatives, i.e. they are less able to distort away from ideal tetrahedral bond angles.</p></div></div></div>

Seeking Magneto-Structural Correlations in Easily Tailored Pentagonal Bipyramid Dy(III) Single-Ion Magnets

2019 ◽  
Author(s):  
Guo-Zhang Huang ◽  
Ze-Yu Ruan ◽  
Jie-Yu Zheng ◽  
Yan-Cong Chen ◽  
Si-Guo Wu ◽  
...  
Keyword(s):  
Single Molecule ◽  
Structural Engineering ◽  
Magnetic Hysteresis ◽  
Sweep Rate ◽  
Coordination Bond ◽  
Pentagonal Bipyramid ◽  
Single Molecule Magnets ◽  
Crystal Field Theory ◽  
Bond Angles ◽  
Axial Coordination

<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>

Computational modeling of open framework silicates: the case of ferrierite reveals intriguing links between mineralogy, material science, and applications

2019 ◽  
Author(s):  
Federica Trudu ◽  
gloria tabacchi ◽  
Ettore Fois
Keyword(s):  
Computational Modeling ◽  
Material Science ◽  
Text File ◽  
Main Text ◽  
Bond Angles ◽  
Open Framework ◽  
Data Files

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>

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