Myths and reality of hypervalent molecules. the electronic structure of FClOx, x = 1-3, Cl3PO, Cl3PCH2, Cl3CClO, and C(ClO)4

Journal of Physical Chemistry A

Volumn 115, Issue 11, 2011, Pages 2378-2384

  Kalemos, Apostolos ^a   Mavridis, Aristides ^a  

^a UNIVERSITY OF ATHENS   (Greece)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO METHOD; BINDING PATTERN; CCSD; CHEMICAL BONDINGS; ELECTRON PAIR; ELECTRONIC STRUCTURE CALCULATIONS; MOLECULAR SYSTEMS; MULTI REFERENCE;

CALCULATIONS; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; MOLECULES;

CHLORINE;

EID: 79952773511     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp111330y     Document Type: Article

References (39)

1. Musher, J. I. Angew. Chem. Int. Ed. 1969, 8, 54
2. Harcourt, R. D. Int. J. Quantum Chem. 1969, 60, 553
3. Schleyer, P. R. v. Chem. Eng. News 1984, 62 (22) 4
4. Petrucci, R. H.; Harwood, W. S.; Herring, F. G.; Madura, J. D. General Chemistry. Principles and Modern Applications, 9 th ed.; Pearson Prentice Hall: Englewood Cliffs, NJ, 2001; pp 460 - 461.
5. Cooper, D. L.; Cunningham, J. P.; Gerratt, J.; Karadakov, P. B.; Raimondi, M. J. Am. Chem. Soc. 1994, 116, 4414
6. Kalemos, A.; Mavridis, A. J. Phys. Chem. A 2009, 113, 13972
7. Woon, D. E.; Dunning, T. H., Jr. J. Phys. Chem. A 2009, 113, 7915
8. Chen, L.; Woon, D. E.; Dunning, T. H., Jr. J. Phys. Chem. A 2009, 113, 12645
9. Woon, D. E.; Dunning, T. H., Jr. J. Phys. Chem. A 2010, 114, 8845
10. Cooper, D. L. Theor. Chem. Acc. 2001, 105, 323
11. Jensen, W. B. J. Chem. Educ. 2006, 83, 1751
12. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479
13. Watts, J. D.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 8718
14. Knowles, P. J.; Hampel, C.; Werner, H.-J. J. Chem. Phys. 1993, 99, 5219
15. 2000, 112, 3106E.
16. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007
17. Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 98, 1358
18. Werner, H.-J.; Knowles, P. J.; Manby, F. R.; M. Schütz; Celani, P.; Knizia, G.; Korona, T.; Lindh, R.; Mitrushenkov, A.; Rauhut, G.; Adler, T. B.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Goll, E.; Hampel, C.; Hesselmann, A.; Hetzer, G.; Hrenar, T.; Jansen, G.; Köppl, C.; Liu, Y.; Lloyd, A. W.; Mata, R. A.; May, A. J.; McNicholas, S. J.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pflüger, K.; Pitzer, R.; Reiher, M.; Shiozaki, T.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T.; Wang, M.; Wolf, A. MOLPRO, a package of ab initio programs.
19. Huber, K.P.; Herzberg, G. Constants of Diatomic Molecules; Van Nostrand Reinhold Company: New York, 1979.
20. Alekseyev, A. B.; Liebermann, H.-P.; Buenker, R. J.; Kokh, D. B. J. Chem. Phys. 2000, 112, 2274
21. Müller, H. S. P.; Cohen, E. A. J. Chem. Phys. 2002, 116, 2407
22. Schmitz, H.; Schumacher, H. J. Z. Anorg. Allg. Chem. 1942, 249, 238
23. Parent, C. R.; Gerry, M. C. L. J. Mol. Spectrosc. 1974, 49, 343
24. Robiette, A. G.; Parent, C. R.; Gerry, M. C. L. J. Mol. Spectrosc. 1981, 86, 455
25. Müller, H. S. P.; Gerry, M. C. L. J. Mol. Spectrosc. 1996, 175, 120
26. Cané, E.; Fusina, L.; Burczyk, K. J. Mol. Spectrosc. 2008, 247, 57
27. Cané, E.; Fusina, L.; Lamarra, M.; Tarroni, R.; Burczyk, K. J. Phys. Chem. A 2008, 112, 13729
28. Heldmann, C.; Dreizler, H. Z. Naturforsch., A: Phys. Sci. 1990, 45, 811
29. Brockway, L. O.; Beach, J. Y. J. Am. Chem. Soc. 1938, 60, 1836
30. Williams, Q.; Sheridan, J.; Gordy, W. J. Chem. Phys. 1952, 20, 164
31. Li, Y. S.; Chen, M. M.; Durig, J. R. J. Mol. Struct. 1972, 14, 261
32. Kisliuk, P.; Townes, C. H. J. Chem. Phys. 1950, 18, 1109
33. Nave, C. R.; Weatherly, T. L.; Williams, Q. J. Chem. Phys. 1968, 49, 1413
34. Kalemos, A; Dunning, T. H., Jr.; Mavridis, A.; Harrison, J. F. Can. J. Chem. 2004, 82, 684
35. Kalemos, A.; Mavridis, A. J. Chem. Phys. 2008, 129, 054312
36. Papakondylis, A.; Mavridis, A. J. Phys. Chem. A 1999, 103, 1255
37. NIST Chemistry WebBook; NIST: Gaithersburg, MD.
38. Cotton, F. A.; Wilkinson, G. Advanced Inorganic Chemistry, 5 th ed.; John Wiley & Sons: New York, 1988.
39. Greenwood, N. N.; Earnshaw, A. Chemistry of the Elements, 2 th ed.; Butterworth-Heinemann: Oxford, U.K., 1997.