Why is (SiO)4 calculated to Be tetrahedral, whereas (CO) 4 is square planar? A molecular orbital analysis

Journal of the American Chemical Society

Volumn 135, Issue 51, 2013, Pages 19282-19291

  Kozuch, Sebastian ^a   Hrovat, David A ^a   Borden, Weston Thatcher ^a  

^a UNIVERSITY OF NORTH TEXAS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; ELECTRON-DEFICIENT; ELECTRONEGATIVITY DIFFERENCE; ENERGY DIFFERENCES; EQUILIBRIUM GEOMETRIES; MOLECULAR ORBITAL THEORY; QUALITATIVE PREDICTIONS; SECOND-ORDER JAHN-TELLER EFFECTS;

CHEMICAL BONDS; ELECTRONEGATIVITY; GROUND STATE; MOLECULAR ORBITALS; SILICON;

GEOMETRY;

SILICON DIOXIDE; TETRASILACYCLOBUTANETETRAONE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; COVALENT BOND; DENSITY FUNCTIONAL THEORY;

EID: 84891300468     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja409887h     Document Type: Article

References (38)

1. Gleiter, R.; Hyla-Kryspin, I.; Pfeifer, K.-H. J. Org. Chem. 1995, 60, 5878
2. Jiao, H.; Frapper, G.; Halet, J.-F.; Saillard, J.-Y. J. Phys. Chem. A 2001, 105, 5945
3. Zhou, X.; Hrovat, D. A.; Gleiter, R.; Borden, W. T. Mol. Phys. 2009, 107, 863
4. Zhou, X.; Hrovat, D. A.; Borden, W. T. J. Phys. Chem. A 2010, 114, 1304
5. Guo, J.-C.; Hou, G.-L.; Li, S.-D.; Wang, X.-B. J. Phys. Chem. Lett. 2012, 3, 304
6. Bao, X.; Hrovat, D. A.; Borden, W. T.; Wang, X.-B. J. Am. Chem. Soc. 2013, 135, 4291
7. Hund, F. Z. Phys. 1928, 51, 759
8. Bao, X.; Zhou, X.; Flener Lovitt, C.; Venkatraman, A.; Hrovat, D. A.; Gleiter, R.; Hoffmann, R.; Borden, W. T. J. Am. Chem. Soc. 2012, 134, 10259
9. Bao, X.; Hrovat, D. A.; Borden, W. T. Chem.-Eur. J. 2013, 19, 5687
10. Zhang, J.; Hrovat, D. A.; Sun, Z.; Bao, X.; Borden, W. T.; Wang, X.-B. J. Phys. Chem. A 2013, 117, 7841
11. Becke, A. D. J. Chem. Phys. 1993, 98, 5648
12. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B. 1988, 37, 785
13. Pople, J. A. J. Chem. Phys. 1980, 72, 650
14. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, Jr., J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, revision C.1; Gaussian, Inc., Wallingford, CT, 2009.
15. This material is available free of charge via the Internet at http://pubs.acs.org.
16. Adler, T. B.; Knizia, G.; Werner, H. J. J. Chem. Phys. 2007, 127, 221106
17. Peterson, K. A.; Adler, T. B.; Werner, H. J. J. Chem. Phys. 2008, 128, 084102
18. Werner, H.-J.; Knowles, P. J.; Knizia, G.; Manby, F. R.; Schütz, M.; Celani, P.; Korona, T.; Lindh, R.; Mitrushenkov, A.; Rauhut, G.; Shamasundar, K. R.; 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.; O'Neill, D. P.; Palmieri, P.; Peng, D.; Pflüger, K.; Pitzer, R.; Reiher, M.; Shiozaki, T.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T.; Wang, M. MOLPRO, version 2010.1, a package of ab initio programs; 2012.
19. Werner, H.-J.; Knowles, P. J.; Knizia, G.; Manby, F. R.; Schütz, M. WIREs Comput. Mol. Sci. 2012, 2, 242
20. Garand, E.; Goebbert, D.; Santambrogio, G.; Janssens, E.; Lievens, P.; Meijer, G.; Neumark, D. M.; Asmis, K. R. Phys. Chem. Chem. Phys. 2008, 10, 1502
21. Friesen, M.; Junker, M.; Zumbusch, A.; Schnöckel, H. J. Chem. Phys. 1999, 111, 7881
22. Öpik, U.; Pryce, M. H. L. Proc. R. Soc. London 1957, A238, 425
23. Bader, R. F. W. Can. J. Chem. 1962, 40, 1164
24. Pearson, R. G. J. Am. Chem. Soc. 1969, 91, 4947
25. Pearson, R. G. J. Mol. Struct. 1983, 103, 25
26. Bersuker, I. B. Chem. Rev. 2013, 113, 1351
27. Loew, L. M. J. Am. Chem. Soc. 1976, 98
28. Loew, L. M. J. Am. Chem. Soc. 1977, 99, 1019
29. Cherry, W.; Epiotis, N.; Borden, W. T. Acc. Chem. Res. 1977, 10, 167
30. Nori-Shargh, D.; Mousavi, S. D.; Boggs, J. E. J. Phys. Chem. A 2013, 117
31. Kutzelnigg, W. Angew. Chem., Int. Ed. 1984, 23, 272
32. 2u MO is empty, gave results that are qualitatively similar to those in Table 3
33. First prepared by Urry, G.; Wartik, T.; Schlesinger, H. I. J. Am. Chem. Soc. 1952, 74, 5809
34. Davan, T.; Morrison, J. A. Inorg. Chem. 1979, 18, 3194
35. Atoji, M.; Lipscomb, W. N. J. Chem. Phys. 1953, 21, 172
36. 4 was first described by Longuet-Higgins, H. C. Quart. Rev. 1957, 11, 121 We are indebted to Professor Roald Hoffmann for bringing this paper to our attention
37. 4, a geometry with a bridging hydrogen is apparently the global energy minimum Mach, P.; Hubač, I.; Mavridis, A. Chem. Phys. Lett. 1994, 226, 469
38. For a review of reactions that are forbidden or allowed by orbital symmetry, see Woodward, R. B.; Hoffmann, R. Angew. Chem., Int. Ed. 1969, 8, 781