An improved method for the computation of ligand steric effects based on solid angles.

Keywords

Computer science, Physics, Humanities, Art

References

• Rff, Conceptual Development of a Full Periodic Table Force Field for Studying Reaction Potential SurfacesAnthony K. Rappé, Michelle A. Pietsch, Dawn C. Wiser — 1997
• Examination of Drago's EB and CB Parameters for Phosphines through the Quantitative Analysis of Ligand Effects (QALE)Anthony L. Fernandez, Clementina Reyes, Matthew R. Wilson — 1997
• On H⋯H distances and the van der Waals radius of hydrogen in inorganic and organic compoundsW. H. Baur — 1992
• Computational Measurement of Steric Effects: the Size of Organic Substituents Computed by Ligand Repulsive EnergiesDavid P. White, Jan C. Anthony, Ademola O. Oyefeso — 1999
• OrganometallicsJeffrey Schwartz — 1987
• Solid angles. I: The radial profileDavid P. White, B.Craig Tavener, P. G. L. Leach — 1994
• Conformational analysis. LX. Improved calculations of the structures and energies of hydrocarbons by the Westheimer methodNorman L. Allinger, Jerry Hirsch, Mary Ann Miller — 1968
• Titanium(III) Compounds with η2‐Pyrazolato LigandsNadia C. Mösch‐Zanetti, Ralph Krätzner, C. Lehmann — 2000
• Ligand steric propertiesTheodore L. Brown, Kevin J. Lee — 1993
• A New Steric Substituent Constant S Based on Molecular Mechanics CalculationsMinoru Hirota, Kazuhisa Sakakibara, Tamiki Komatsuzaki — 1991
• Quantitative analysis of ligand effects (QALE). Systematic study of iron-phosphorus bond lengths and their relationship to steric thresholdsHong Ye Liu, Klaas Eriks, Alfred Prock — 1990
• VALENCE BOND CONCEPTS APPLIED TO THE MOLECULAR MECHANICS DESCRIPTION OF MOLECULAR SHAPES. 3. APPLICATIONS TO TRANSITION METAL ALKYLS AND HYDRIDESClark R. Landis, T.K. Cleveland, Timothy K. Firman — 1998
• Monomeric Tris(η2-pyrazolato)Lanthanoid Complexes with the Bulky 3,5-Di(tert-butyl)pyrazolato Ligand†‡Joanna E. Cosgriff, Glen B. Deacon, Bryan M. Gatehouse — 1993
• Hydrogen bond radii for the hydrogen halides and van der Waals radius of hydrogenPankaj Mandal, E. Arunan — 2001
• Crystal and molecular structure and properties of tetramesitylvanadiumTadeusz Głowiak, R. Grobelny, B. Jeżowska-Trzeblatowska — 1978
• Improved algorithm for accurate computation of molecular solid anglesB. Craig Taverner — 1996
• A new steric subtituent constant Ωs. Characteristic feature and comparison with some other steric constantsTamiki Komatsuzaki, Ikuo Akai, Kazuhisa Sakakibara — 1992
• Early transition metal complexes containing 1,2,4-triazolato and tetrazolato ligands: synthesis, structure, and molecular orbital studies.Carlos Yélamos, K.R. Gust, Anwar G. Baboul — 2001
• Natural steric analysis: Ab initio van der Waals radii of atoms and ionsJ. K. Badenhoop, Frank Weinhold — 1997
• van der Waals Volumes and RadiiA. Bondì — 1964

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