On the anisotropy of van der waals atomic radii of O, S, Se, F, Cl, Br, and i

Journal of Physical Chemistry A

Volumn 117, Issue 51, 2013, Pages 14184-14190

  Eramian, Hamed ^a   Tian, Yong Hui ^a,b   Fox, Zach ^a,c   Beneberu, Habtamu Z ^a,d   Kertesz, Miklos ^a  

^a GEORGETOWN UNIVERSITY   (United States)

^b LOS ALAMOS NATIONAL LABORATORY   (United States)

^c UNIVERSITY OF WASHINGTON   (United States)

^d UNIVERSITY OF THE DISTRICT OF COLUMBIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO QUANTUM CHEMICAL CALCULATIONS; ATOMIC RADIUS; CAMBRIDGE STRUCTURAL DATABASE; CCSD; COVALENTLY BONDED; DENSITY FUNCTIONALS; MAIN-GROUP ELEMENTS; VAN DER WAALS;

ANISOTROPY; CALCULATIONS; FLUORINE; NEON; QUANTUM CHEMISTRY;

VAN DER WAALS FORCES;

EID: 84891377570     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp4077728     Document Type: Article

References (40)

1. Pauling, L. The Nature of the Chemical Bond; Cornell University Press: Ithaca, NY, 1942; p 192.
2. Bondi, A. van der Waals Volumes and Radii J. Phys. Chem. 1964, 68, 441-51
3. Bondi, A. Physical Properties of Molecular Crystals, Liquids, and Glasses. Wiley: New York, 1968.
4. Rowland, R. S.; Taylor, R. Intermolecular Nonbonded Contact Distances in Organic Crystal Structures: Comparison with Distances Expected from van der Waals Radii J. Phys. Chem. 1996, 100, 7384-91
5. Cambridge Structural Database, CSD v5.33 (2012), http://cds.dl.ac.uk/cds/ datasets/crys/csd/conquest/conquest.html.
6. Allen, F. H. The Cambridge Structural Database: A Quarter of a Million Crystal Structures and Rising Acta Crystallogr., Sect. B: Struct. Sci. 2002, B58, 380-388
7. Mantina, M.; Chamberlin, A. C.; Valero, R.; Cramer, C. J.; Truhlar, D. G. Consistent van der Waals Radii for the Whole Main Group J. Phys. Chem. A 2009, 113, 5806-5812
8. Nyburg, S. C.; Faerman, C. H. A Revision of van der Waals Atomic Radii for Molecular Crystals: N, O, F, S, Cl, Se, Br and I Bonded to Carbon Acta Crystallogr., Sect. B: Struct. Sci. 1985, 41, 274-279
9. Bader, R. F. W.; Carroll, M. T.; Cheeseman, J. R.; Chang, C. Properties of Atoms in Molecules: Atomic Volumes J. Am. Chem. Soc. 1987, 109, 7968-7979
10. Stone, A. J.; Price, S. L. Some New Ideas in the Theory of Intermolecular Forces: Anisotropic Atom Atom Potentials J. Phys. Chem. 1988, 92, 3325-3335
11. Zefirov, Y. V.; Porai-Koshits, M. A. Mean-Statistical Value of the van der Waals Radius of the Fluorine Atom J. Struct. Chem. 1980, 21, 526-530
12. Zefirov, Y. V.; Porai-Koshits, M. A. Geometry of Halogen-Halogen Specific Interactions in Organic Crystals J. Struct. Chem. 1986, 27, 239-244
13. Row, T. N. G.; Parthasarathy, R. Directional Preferences of Nonbonded Atomic Contacts with Divalent Sulfur in Terms of its Orbital Orientations. 2. S···S Interactions and Nonspherical Shape of Sulfur in Crystals J. Am. Chem. Soc. 1981, 103, 477-479
14. Batsanov, S. S. Anisotropy of Atomic van der Waals Radii in the Gas-phase and Condensed Molecules Struct. Chem. 2000, 11, 177-183
15. Batsanov, S. S. Anisotropy of Atomic van der Waals Radii in the Gas-Phase and Condensed Molecules Russ. J. Gen. Chem. 2002, 72, 1153-1156 (in English)
16. Badenhoop, J. K.; Weinhold, F. Natural Steric Analysis: Ab initio van der Waals Radii of Atoms and Ions J. Chem. Phys. 1997, 107, 5422-5432
17. Ikuta, S.; Ishikawa, M. S.; Katada, M.; Sano, H. Electron-Density Distribution Around Hydrogen-Atoms in Linear Molecules Acta Crystallogr., Sect. B: Struct. Sci. 1990, 46, 23-27
18. Ishikawa, M.; Ikuta, S.; Katada, M.; Sano, H. Anisotropy of van der Waals Radii of Atoms in Molecules-Alkali-Metal and Halogen Atoms Acta Crystallogr., Sect. B: Struct. Sci. 1990, 46, 592-598
19. See e.g. Awwadi, F. F.; Willett, R. D.; Peterson, K. A.; Twamley, B. The Nature of Halogen···Halogen Synthons: Crystallographic and Theoretical Studies Chem.-Eur. J. 2006, 12, 8952-8960
20. See, for example, Politzer, P.; Murray, J. S.; Clark, T. Halogen Bonding and Other Sigma-Hole Interactions: A Perspective Phys. Chem. Chem. Phys. 2013, 15, 11178-11189
21. See, for example, Landrum, G. A.; Hoffmann, R. Secondary Bonding Between Chalcogens or Pnicogens and Halogens Angew. Chem., Int. Ed. 1998, 37, 1887-1890
22. Pople, J. A.; Head-Gordon, M.; Raghavachari, K. Quadratic Configuration-Interaction. A General Technique for Determining Electron Correlation Energies J. Chem. Phys. 1987, 87, 5968-5975
23. Grimme, S. Semiempirical GGA-type Density Functional Constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799
24. Grimme, S.; Ehrlich, S.; Goerigk, L. Effect of the Damping Function in Dispersion Corrected Density Functional Theory J. Comput. Chem. 2011, 32, 1456-1465
25. Chai, J.-D.; Head-Gordon, M. Systematic Optimization of Long-Range Corrected Hybrid Density Functionals J. Chem. Phys. 2008, 128, 084106
26. Chai, J.-D.; Head-Gordon, M. Long-Range Corrected Hybrid Density Functionals with Damped Atom-Atom Dispersion Corrections Phys. Chem. Chem. Phys. 2008, 10, 6615-6620
27. Jorgensen, W. L. Quantum and Statistical Mechanical Studies of Liquids. 10. Transferable Intermolecular Potential Functions for Water, Alcohols and Ethers. Application to Liquid Water J. Am. Chem. Soc. 1981, 103, 335-340
28. Chalasinski, G.; Szczesniak, M. M. Origins of Structure and Energetics of van der Waals Clusters from Ab Initio Calculations Chem. Rev. 1994, 94, 1723-1765
29. MacKerell, A. D. Empirical Force Fields for Biological Macromolecules: Overview and Issues J. Comput. Chem. 2004, 25, 1584-1604
30. Frisch, M. J. Gaussian 09, revision D.01; Gaussian, Inc.: Wallingford, CT, 2013.
31. Purvis, G. D., III.; Bartlett, R. J. A Full Coupled-Cluster Singles and Doubles Model: The Inclusion of Disconnected Triples J. Chem. Phys. 1982, 76, 1910-1918
32. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Highly correlated systems: Structure, binding energy and harmonic vibrational frequencies of ozone Chem. Phys. Lett. 1989, 157, 479
33. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. Electron Afinities of the First-Row Atoms Revisited. Systematic Basis Sets and Wave Functions J. Chem. Phys. 1992, 96, 6796-6806
34. Woon, D. E.; Dunning, T. H., Jr. Gaussian-Basis Sets for Use in Correlated Molecular Calculations. 3. The Atoms Aluminum through Argon J. Chem. Phys. 1993, 98, 1358-1371
35. Zgarbova, M.; Otyepka, M.; Sponer, J.; Hobza, P.; Jurecka, P. Large-Scale Compensation of Errors in Pairwise-Additive Empirical Force Fields: Comparison of AMBER Intermolecular Terms with Rigorous DFT-SAPT Calculations Phys. Chem. Chem. Phys. 2010, 12, 10476-10493
36. Wudl, F. From Organic Metals to Superconductors: Managing Conduction Electrons in Organic Solids Acc. Chem. Res. 1984, 17, 227-232
37. Mailman, A.; Winter, S. M.; Yu, X.; Robertson, C. M.; Yong, W.; Tse, J. S.; Secco, R. A.; Liu, Z.; Dube, P. A.; Howard, J. A. K.; Oakley, R. T. Crossing the Insulator-to-Metal Barrier with a Thiazyl Radical Conductor J. Am. Chem. Soc. 2012, 134, 9886-9889
38. Sarkar, A.; Pal, S. K.; Itkis, M. E.; Tham, F. S.; Haddon, R. C. Sulfur and Selenium Substituted Spiro-Biphenalenyl-Boron Neutral Radicals J. Mater. Chem. 2012, 22, 8245-8256
39. Narayan, T. C.; Miyakai, T.; Seki, S.; Dinca, M. High Charge Mobility in a Tetrathiafulvalene-Based Microporous Metal-Organic Framework J. Am. Chem. Soc. 2012, 134, 12932-12935
40. Iwaoka, M.; Takemoto, S.; Tomoda, S. Statistical and Theoretical Investigations on the Directionality of Nonbonded S···O Interactions. Implications for Molecular Design and Protein Engineering J. Am. Chem. Soc. 2002, 124, 10613-10620