Statistical mean values of the van der Waals radii of organogenic elements

1974 ◽  
Vol 15 (1) ◽  
pp. 102-105 ◽  
Author(s):  
Yu. V. Zefirov ◽  
P. M. Zorkii
Keyword(s):  
Van Der Waals ◽  
Mean Values ◽  
Van Der Waals Radii

scholarly journals New crystal structures of alkali metal tetrakis(pentafluorophenyl)borates

2020 ◽  
Vol 43 (1) ◽  
pp. 99-101
Author(s):  
Daniel Duvinage ◽  
Artem Schröder ◽  
Enno Lork ◽  
Jens Beckmann
Keyword(s):  
Alkali Metal ◽  
Crystal Structures ◽  
Van Der Waals ◽  
Van Der Waals Radii

AbstractThe crystal structures of the salts [Li(1,2-F2C6H4)] [B(C6F5)4] (1) and Cs[B(C6F5)4] (2) comprise six Li···F contacts (1.965(3) − 2.312(3) Å) and twelve Cs···F contacts (3.0312(1) − 3.7397(2) Å), respectively, which are significantly shorter than the sum of van der Waals radii (3.29 and 4.90 Å).

A Note on Van Der Waals Radii and Atomic Dimensional Characteristics

2018 ◽  
pp. 3-7
Author(s):  
G. A. Korablev ◽  
G. S. Valiullina ◽  
G. E. Zaikov
Keyword(s):  
Van Der Waals ◽  
Van Der Waals Radii

scholarly journals Crystal structure of 3-bromomethyl-2-chloro-6-(dibromomethyl)quinoline

2015 ◽  
Vol 71 (5) ◽  
pp. o354-o355
Author(s):  
Kasirajan Gayathri ◽  
Palathurai S. Mohan ◽  
Judith A. K. Howard ◽  
Hazel A. Sparkes
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Van Der Waals ◽  
Ring System ◽  
Quinoline Ring ◽  
Π Interactions ◽  
Compound C ◽  
Van Der Waals Radii

In the title compound, C11H7Br3ClN, the quinoline ring system is approximately planar (r.m.s. = 0.011 Å). In the crystal, molecules are linked by C—H...Br interactions forming chains along [10-1]. The chains are linked by C—H...π and π–π interactions involving inversion-related pyridine rings [intercentroid distance = 3.608 (4) Å], forming sheets parallel to (10-1). Within the sheets, there are two significant short interactions involving a Br...Cl contact of 3.4904 (18) Å and a Br...N contact of 3.187 (6) Å, both of which are significantly shorter than the sum of their van der Waals radii.

3D-Printing Electron Density Isosurface Models and High-Resolution Molecular Models Based on van der Waals Radii

2019 ◽  
Vol 96 (6) ◽  
pp. 1157-1164 ◽  
Author(s):  
Anna S. Grumman ◽  
Felix A. Carroll
Keyword(s):  
High Resolution ◽  
3D Printing ◽  
Electron Density ◽  
Van Der Waals ◽  
Molecular Models ◽  
Van Der Waals Radii

Facets of van der Waals Radii That Are Not Commonly Included in Undergraduate Textbooks

2013 ◽  
Vol 91 (1) ◽  
pp. 154-157 ◽  
Author(s):  
Philip A. W. Dean
Keyword(s):  
Van Der Waals ◽  
Van Der Waals Radii

van der Waals Radii of Noble Gases

2014 ◽  
Vol 53 (17) ◽  
pp. 9260-9266 ◽  
Author(s):  
Jürgen Vogt ◽  
Santiago Alvarez
Keyword(s):  
Noble Gases ◽  
Van Der Waals ◽  
Van Der Waals Radii

scholarly journals Weak sulfur-sulfur interactions between chemically-identical atoms

2013 ◽  
Vol 11 (3) ◽  
pp. 457-463 ◽  
Author(s):  
Radu Silaghi-Dumitrescu ◽  
Alexandru Lupan
Keyword(s):  
Van Der Waals ◽  
Interaction Force ◽  
Molecular Orbitals ◽  
Point Of View ◽  
Attractive Interaction ◽  
Theoretical Methods ◽  
Energetic Point ◽  
Van Der Waals Radii ◽  
Simple Models

AbstractAbstract Experimentally-known sulfur-sulfur distances shorter than the sum of van der Waals radii and involving two chemically-identical sulfur atoms are examined at several levels of theory (BP86/6-31G** to CCSD(T)/6-311+G**). None of the theoretical methods predict an attractive interaction from an energetic point of view, even though molecular orbitals stretching between the two sulfur atoms have been identified. Most likely, if there is indeed an attractive interaction force between chemically identical sulfur atoms, its value is comparable to the accuracy of the methods employed here — implying an attractive interaction below 1 kcal/mol. The investigation includes some simple models of 1,6,12,17-tetrathiacyclodocosa-2,4,13,15-tetrayne which was previously shown to have an S—S interaction involving two chemically-identical atoms. Attractive interactions calculated for these latter models are shown to arise from S—HC weak bonding, with the S—S interaction being again repulsive. Graphical abstract

scholarly journals Crystal structure of the pyridine–diiodine (1/1) adduct

2015 ◽  
Vol 71 (7) ◽  
pp. o463-o463 ◽  
Author(s):  
Matti Tuikka ◽  
Matti Haukka
Keyword(s):  
Crystal Structure ◽  
Pyridine Ring ◽  
Van Der Waals ◽  
Van Der Waals Radii

In the title adduct, C5H5N·I2, the N—I distance [2.424 (8) Å] is remarkably shorter than the sum of the van der Waals radii. The line through the I atoms forms an angle of 78.39 (16)° with the normal to the pyridine ring.

scholarly journals Theoretical Atomic Radii of Elements (H-Cm): A Non-Relativistic Study with Gaussian Basis Set Using HF, Post-HF and DFT Methods

2021 ◽  
Author(s):  
Krishnamohan Prasanna ◽  
Sooraj Sunil ◽  
Ajith Kumar ◽  
Jamesh Joseph
Keyword(s):  
Electron Correlation ◽  
Van Der Waals ◽  
Basis Set ◽  
Dft Methods ◽  
Ionization Energies ◽  
Spin Polarized ◽  
Gaussian Basis Set ◽  
Van Der Waals Radii ◽  
Atomic Radii ◽  
Good Agreement

<div><p>We calculated the most probable radius of an atom for elements from H to Cm. The calculations were carried out by using non-relativistic, spin polarized, HF, MP2 and DFT methods with all electron Gaussian basis set<i>. </i>Periodicity of atomic radii was correlated with the experimental first ionization energies. This non-relativistic atomic radii were also compared with other theoretical atomic radii. With respect to the Dirac-Slater data, our values were in good agreement with the elements up to Sn. Relationship with van der Waals radii of noble gases was discussed. Anomalous properties of Gd and Pd were examined. Linearity of lanthanide contraction of elements with <i>4f </i>electrons is illustrated. This linearity is found independent of the extent of electron correlation. S.I. give data of calculated radii and other correlated studies (with ionization energies, another theoretical radii etc.)</p></div>

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