Quantum chemical investigation of initial reactions between the molecular precursor TADB and ammonia. 1. Gas-phase reactions

Journal of Physical Chemistry A

Volumn 106, Issue 16, 2002, Pages 4205-4216

  Reinhardt, Silke ^b   Gastreich, Marcus ^b   Marian, Christel M ^a,b  

^a HEINRICH HEINE UNIVERSITY   (Germany)

^b FRAUNHOFER INSTITUTE FOR ALGORITHMS AND SCIENTIFIC COMPUTING SCAI   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AMMONOLYSIS; BORAZINE DERIVATIVES; GAS PHASE REACTION; NETWORK FORMING AGENT; TRIMERIZATION;

AMMONIA; BORON COMPOUNDS; CERAMIC MATERIALS; CROSSLINKING; DIMERIZATION; DISSOCIATION; MOLECULES; PERTURBATION TECHNIQUES; REACTION KINETICS; SYNTHESIS (CHEMICAL);

QUANTUM THEORY;

EID: 0037172155     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp014270v     Document Type: Article

References (46)

1. Kroke, E.; Li, Y.; Konetschny, C.; Lecomte, E.; Fasel, C.; Riedel R. Mater. Sci. Eng. 2000, 26, 97 and references therein.
2. Baldus, H. P.; Jansen M.; Sporn, D. Science 1999, 285, 69.
3. Baldus, H. P.; Jansen, M.; Mater. Res. Soc. Symp. Proc. 1992, 271, 821.
4. Baldus, H. P.; Wagner, O.; Jansen, M. Angew. Chem., Int. Ed. Engl. 1997, 36, 328.
5. Riedel, R.; Kienzle, A.; Dressler, W.; Ruwitsch, L.; Bill, J.; Aldinger, F. Nature 1996, 382, 796.
6. Bill, J., Wakai, F., Aldinger, F., Eds.; Precursor-Derived Ceramics; Wiley-VCH: Weinheim, Germany, 1999.
7. Riedel, R. Naturwissenschaften 1995, 82, 12.
8. Petzow, G., Tobolski, J., Telle, R., Eds.; Deutsche Forschungs-gemeinschaft, Hochleistungskeramiken: Herstellung, Aufbau, Eigenschaften; Wiley-VCH: Weinheim. Germany, 1996.
9. Wideman, T.; Su, K.; Remsen, E. E.; Zank, G. A.; Sneddon, L. G. Chem. Mater. 1995, 7, 2203.
10. Essafti, A.; Gómez-Aleixandre, C.; Albella, J. M. Diamond Relat. Mater. 1996, 5, 580.
11. Essafti, A.; Gómez-Aleixandre, C.; Fierro, J. L. G.; Fernández, M.; Albella, J. M. J. Mater. Res. 1996, 11, 2565.
12. Kroschel, M.; Jansen, M. Z. Anorg. Allg. Chem. 2000, 626, 1634.
13. Rooke, M. A.; Sherwood, P. M. A. Chem. Mater. 1997, 9, 285.
14. Haltrich, M.; Wahl, G.; Arndt, J.; Suchentrunk, R. In Meeting Abstracts; The Electrochemical Society: Pennington, NJ, 1997; Vol. 97, p 2858.
15. Rings, S.; Sievers, R.; Jansen, M. Fresenius J. Anal. Chem. 1999, 363, 165.
16. Heinemann, D.; Assenmacher, W.; Mader, W.; Kroschel, M.; Jansen, M. J. Mater. Res. 1999, 14, 3746.
17. Jeschke, G.; Kroschel, M.; Jansen, M. J. Non-Cryst. Solids 1999, 260, 216.
18. Müller, U.; Hoffbauer, W.; Jansen, M. Chem. Mater. 2000, 12, 2341.
19. van Wüllen, L.; Müller, U.; Jansen, M. Chem. Mater. 2000, 12, 2347.
20. Reinhardt, S.; Gastreich, M.; Marian, C. M. Phys. Chem. Chem. Phys. 2000, 2, 955.
21. Allendorf, M. D.; Melius, C. F. Surf. Coat. Technol. 1998, 108-109, 191.
22. Sato, K.; Kanda, N.; Ogata, T.; Kumashiro, Y. Chem. Phys. Lett. 2000, 325, 453.
23. Raffy, C.; Blanquet, E.; Pons, M.; Bernard, C.; Melius, C. F.; Allendorf, M. D. J. Phys. IV 1999, 9 (P8), 205.
24. Timoshkin, A. Y.; Bettinger, H. F.; Schaefer, H. F., III. J. Cryst. Growth 2001, 222, 170.
25. Mühlhäuser, M.; Gastreich, M.; Marian C. M.; Jüngermann, H.; Jansen, M. J. Phys. Chem. 1996, 100, 16551.
26. S. Reinhardt. Quantenchemische Untersuchungen an Initialreaktionen zur Darstellung von Borosilazankeramiken, Diploma Thesis, Bonn University, Bonn, Germany, 1998.
27. Wagner, O.; Molekulare Precursoren für Bor-Siliciumnitrid-Mischkeramiken, Diploma Thesis, Bonn University, Bonn, Germany, 1991.
28. Reinhardt, S.; Marian, C. M. Quantum chemical investigation of initial reactions between the molecular precusors TADB and ammonia II: Solvent effects. In preparation, 2002.
29. Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571.
30. Eichkorn, K.; Treutler, O.; Öhm, H.; Häser, M.; Ahlrichs, R. Chem. Phys. Lett. 1995, 240, 283.
31. Weigend, F.; Häser, M.; Patzelt, H.; Ahlrichs, R. Chem. Phys. Lett. 1998, 294, 143.
32. Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Chem. Phys. Lett. 1989, 162, 165.
33. Karlsruhe Quantum Chemistry Group http://www.chemie.uni-karlsruhe.de/PC/TheoChem. Turbomole homepage, 2000.
34. Grimme, S.; Gleichmann, M.; Gastreich, M.; Marian, C. M. ef.x; Bonn University: Bonn, Germany, 1996.
35. Feyereisen, M. W.; Fitzgerald, G.; Komornicki, A. Chem. Phys. Lett. 1993, 208, 359.
36. Becke, A. D. Phys. Rev. A 1988, 28, 3098.
37. Vosko, S. J.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
38. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
39. Gastreich, M.; Marian, C. M.; Jüngermann, H.; Jansen, M. Eur. J. Inorg. Chem. 1999, 75.
40. Durant, J. L. Chem. Phys. Lett. 1996, 256, 595.
41. Baker, J.; Muir, M.; Andzelm, J. J. Chem. Phys. 1995, 102, 2063.
42. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
43. Weigend, F.; Häser, M. Theor. Chem. Acc. 1997, 97, 331.
44. Tachinaba, A.; Kurosaki, Y. Acta Chim. Hung. 1993, 130, 111.
45. Nöth, H.Z. Naturforsch., B Anorg. Chem., Org. Chem. 1961, 16(9). 618.
46. Seyferth, D.; Plenio, H. J. Am. Ceram. Soc. 1990, 73(7), 2131.