Dispersion-corrected energy barriers for silylene addition to white phosphorus, a density functional investigation into substituent effects

Theoretical Chemistry Accounts

Volumn 127, Issue 3, 2010, Pages 223-229

  Schoeller, Wolfgang W ^a,b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b BIELEFELD UNIVERSITY   (Germany)

Author keywords

Density functional calculations; Dispersion forces; Silylene addition; Substituent effects; White phosphorus

Indexed keywords

EID: 77957662336     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-010-0750-6     Document Type: Article

References (31)

1. Hinze J, Jaffe HH (1962) J Am Chem Soc 84: 540.
2. Bergmann D, Hinze J (1996) Angew Chem Intern Ed 35: 150.
3. Michaelis A, Pitsch M (1899) Ber. Dt. Chem. Ges. 32: 337.
4. Lehmann H-A, Grossmann G (1980) Pure Appl Chem 52: 905.
5. Burgess CH, Chapman DL (1901) J Chem Soc Trans 79: 1235.
6. Maier L (1971) Fortschr Chem Forsch 19: 1.
7. Fritz G, Haerer J (1983) Z Anorg Allg Chem 504: 23.
8. Schmidpeter A, Burget G, Zwascha F, Sheldrick WS (1985) Z Anorg Allg Chem 527: 17.
9. Baudler M, Faber W (1980) Chem Ber 113: 3394.
10. Perruzini M, Gonsalvi L, Romerosa A (2005) Chem Soc Rev 34: 1038.
11. Scherer OJ (1999) Acc Chem Res 32: 751.
12. Biegerl A, Brunner E, Groger C, Scheer M (2007) Chem A Europ J 13: 9270.
13. Masuda JD, Schoeller WW, Donnadieu B, Bertrand G (2007) Angew Chem Intern Ed 46: 7052.
14. Masuda JD, Schoeller WW, Donnadieu B, Bertrand G (2007) J Am Chem Soc 129: 14180.
15. Xiong Y, Yao S, Brym M, Driess M (2007) Angew Chem Intern Ed 46: 4511.
16. Weigand JJ, Holthausen M, Fröhlich R (2009) Angew Chem Intern Ed 48: 295.
17. Krossing I, Raabe I (2001) Angew Chem Intern Ed 40: 4406.
18. Schoeller WW (2009) Phys Chem Chem Phys 11: 5273.
19. Ahlrichs R, Bär M, Häser M, Horn H, Kölmel C (1989) Chem Phys Lett 162: 165.
20. Perdew JP, Burke K, Ernzerhof M (1996) Phys Rev Lett 77: 3865.
21. Schäfer A, Huber C, Ahlrichs R (1994) J Chem Phys 100: 5829.
22. Grimme S (2006) J Comput Chem 27: 1787.
23. Haaf M, Schmedake TS, West R (2000) Acc Chem Res 33: 704.
24. Kira M, Ishida S, Iwamoto T, Kabuto C (1999) J Am Chem Soc 121: 9722.
25. Driess M, Yao S, Brym M, van Wuellen C (2006) Angew Chem Intern Ed 45: 6730.
26. Olah J, Veszpremi T (2003) J Organomet Chem 686: 112.
27. Dixon DA, Arduengo AJ III (1991) J Phys Chem 95: 4180.
28. Lavallo V, Canac Y, Präsang C, Donnadieu B, Bertrand G (2005) Angew Chem Intern Ed 44: 5705.
29. Balasubramanian K, McLean AD (1986) J Chem Phys 85: 5117.
30. Schmidtke HH (1968) Theor Chim Acta 9: 199.
31. Jutzi P, Mix A, Neumann B, Rummel B, Schoeller WW, Stammler H-G, Rozhenko AB (2009) J Am Chem Soc 131: 12137.