Molecular structure and scaled quantum mechanical force fields of bis(dimethylamino)chloroborane, [(CH3)2N]2BCl, determined by gas-phase electron diffraction and molecular orbital calculations; and supplementary computations for [(CH3) 2N]3B, (CH3)2NBCl2, and BCl3

Journal of Molecular Structure

Volumn 691, Issue 1-3, 2004, Pages 1-24

  Østby, Kari Anne ^a   Gundersen, Grete ^a  

^a UNIVERSITY OF OSLO   (Norway)

Author keywords

Bis(dimethylamino)chloroborane; Gas phase electron diffraction; MO calculations; Molecular structure; SQM force fields

Indexed keywords

BIS(DIMETHYLAMINO)CHLOROBORANE; BORANE DERIVATIVE; HYDROGEN; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL BOND; CHEMICAL STRUCTURE; CORRELATION ANALYSIS; ELECTROMAGNETIC FIELD; ELECTRON DIFFRACTION; MATHEMATICAL COMPUTING; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY; STANDARDIZATION; VIBRATION;

EID: 1342323480     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-2860(03)00458-7     Document Type: Article

References (45)

1. Østby K.-A., Fjeldberg T., Gundersen G. J. Mol. Struct. 567-568:2001;247.
2. Dawson J.W., Fritz P., Niedenzu K. J. Organometal. Chem. 5:1966;13.
3. Goubeau J., Bessler E., Wolff D. Z. Anorg. Allg. Chem. 352:1967;285.
4. Blick K.E., Bradley E.B., Emerick D.P., Niedenzu K. Z. Anorg. Allg. Chem. 467:1980;177.
5. K.-A. Østby, G. Gundersen, manuscript nearly finished.
6. Clark A.H., Anderson G.A. Chem. Commun. 1969;1082.
7. Clippard F.B. Jr., Bartell L.S. Inorg. Chem. 9:1970;2439.
8. Konaka S., Murata Y., Kuchitsu K., Morino Y. Bull. Chem. Soc. Jpn. 39:1966;1134.
9. Schmid G., Boese R., Bläser D. Z. Naturforsch. 37b:1982;1230.
10. Fjeldberg T., Gundersen G., Jonvik T., Seip H.M., Sæbø S. Acta Chem. Scand. A34:1980;547.
11. Gundersen G. Acta Chem. Scand. A35:1981;729.
12. K.-A. Østby, G. Gundersen, manuscript in preparation.
13. Sugie M., Takeo H., Matsumura C. Chem. Phys. Lett. 64:1979;573.
14. Sugie M., Takeo H., Matsumura C. J. Mol. Spectrosc. 123:1987;286.
15. Briggs T.S., Gwinn W.D., Jolly W.L., Thorne L.R. J. Am. Chem. Soc. 100:1978;7762.
16. Thorne L.R., Gwinn W.D. J. Am. Chem. Soc. 104:1982;3822.
17. K.-A. Østby, A. Haaland, G. Gundersen, manuscript in preparation.
18. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, GAUSSIAN 94, Revision D.2, Gaussian, Inc., Pittsburgh, PA, 1995.
19. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, GAUSSIAN 98, Revision A.9, Gaussian, Inc., Pittsburgh, PA, 1998.
20. M.J. Frisch, Ae. Frisch, J.B. Foresman, GAUSSIAN 94 User's Reference, Gaussian Inc., Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA, and references therein.
21. Hedberg L., Mills I.M. J. Mol. Spectrosc. 203:2000;82.
22. Pulay P., Fogarasi G., Pongor G., Boggs J.E., Vargha A. J. Am. Chem. Soc. 105:1983;7037.
23. Scott A.P., Radom L. J. Phys. Chem. 100:1996;16502.
24. Pople J.A., Scott A.P., Wong M.W., Radom L. Israel J. Chem. 33:1993;5612.
25. Blick K.E., Emerick D.P., Niedenzu K., Weber W. Z. Anorg. Allg. Chem. 473:1981;153.
26. Emerick D.P. Dissertation. 1978;University of Kentucky, Lexington.
27. Emerick D.P. Diss. Abstr. Int. B39:1978;2796.
28. Gundersen G., Jonvik T., Thomassen H.G. J. Mol. Struct. 352/354:1995;97.
29. Oberhammer H., Boggs J.E. J. Mol. Struct. 55:1979;283.
30. Kuchitsu K., Cyvin S.J. Cyvin S.J. Molecular Structure and Vibration. 1972;Elsevier, Amsterdam. Chapter 12.
31. Robiette A.L. Sim G.A., Sutton L.E. Molecular Structure by Diffraction Methods. Specialist Periodical Report. vol. I:1973;The Chemical Society, London. Chapter 4.
32. Kuchitsu K. Lide D.R., Paul M.A. Critical Evaluation of Chemical and Physical Structural Information. 1974;130 National Academy of Sciences, Washington, DC.
33. Niedenzu K., Dawson J.W. Boron-Nitrogen Compounds. 1965;Springer, Berlin.
34. Bastiansen O., Hassel O., Risberg E. Acta Chem. Scand. 9:1955;232.
35. Tamagawwa K., Iijima T., Kimura M. J. Mol. Struct. 30:1976;243. and references cited therein.
36. Ross W., Fink M. J. Chem. Phys. 85:1986;6810.
37. Ross A.W., Fink M., Hilderbrandt R. Wilson A.J.C. International Tables for Crystallography. vol. C:1992;245-338 Kluwer Academic Publishers, Dordrect. (Chapter 4.3.3).
38. Andersen B., Seip H.M., Strand T.G., Stølevik R. Acta Chem. Scand. 23:1969;3224. Updated programs for data-reduction (S. Gundersen, R. Seip) and scattering functions (T.G. Strand) were used.
39. Allendorf M.D., Melius C.F. J. Phys. Chem. 101:1997;2670.
40. Kawashima Y., Takeo H., Sugie M., Matsumura C., Hirota E. J. Chem. Phys. 99:1993;820.
41. Sugie M., Takeo H., Matsumura C. Spectrochim. Acta. 50A:1994;1379.
42. H.G. Thomassen, T. Jonvik, G. Gundersen, to be published.
43. Seip H.M., Seip R., Niedenzu K. J. Mol. Struct. 17:1973;361.
44. Seip R., Seip H.M. J. Mol. Struct. 28:1975;441.
45. Kölle P., Nöth H. Chem. Ber. 119:1986;313.