The structures of the azido-, isocyanato- and isothiocyanato-derivatives of methane and silane and their derivatives. A comparison of ab initio with experimental results

Journal of Molecular Structure

Volumn 689, Issue 1-2, 2004, Pages 161-173

  Palmer, Michael H ^a   Nelson, Alistair D ^a  

^a UNIVERSITY OF EDINBURGH   (United Kingdom)

Author keywords

Conformers; Isocyanates; Pseudohalide

Indexed keywords

AZIDE; CARBON; ISOCYANIC ACID DERIVATIVE; LEAD; METHANE; SILANE DERIVATIVE; SILICON; TUNGSTEN;

ARTICLE; CHEMICAL STRUCTURE; CORRELATION ANALYSIS; ELECTRON DIFFRACTION; EQUILIBRIUM CONSTANT; MATHEMATICAL COMPUTING; SPECTROSCOPY; STANDARDIZATION; THEORETICAL STUDY;

EID: 1542332751     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2003.11.008     Document Type: Erratum

References (69)

1. Palmer M.H. J. Mol. Struct. 246:1991;321.
2. Palmer M.H., Guest M.F. Chem. Phys. Lett. 196:1992;183.
3. Vogt J., Winnewisser M. Ber. Bunsenges. Phys. Chem. 88:1984;444.
4. Winnewisser M. J. Mol. Struct. 126:1985;41.
5. Koput J. J. Mol. Spectrosc. 118:1986;448.
6. Palmer M.H. J. Mol. Struct. 239:1990;173.
7. Demaison J., Wlodarczak G., Siam K., Ewbank J.D., Schäfer L. Chem. Phys. 120:1988;421.
8. Anderson D.W.W., Rankin D.W.H., Robertson A. J. Mol. Struct. 14:1972;385.
9. Salathiel W.M., Curl R.F. J. Chem. Phys. 44:1966;1288.
10. Heineking N., Gerry M.C.L. Z. Naturforsch. 44A:1989;669.
11. Zhizhong W. J. Mol. Struct. 434:1998;1.
12. Curl R.F., Rao V.M., Sastry K.V.L.N., Hodgeson J.A. J. Chem. Phys. 39:1963;3335.
13. Lett R.G., Flygare W.H. J. Chem. Phys. 47:1967;4730.
14. Kasten W., Dreizler H. Z. Naturforsch. 41A:1986;637.
15. Koput J. J. Mol. Spectrosc. 106:1984;12.
16. Koput J. J. Mol. Spectrosc. 115:1986;131.
17. McAllister M.A., Tidwell T.T. J. Chem. Soc. Perkin Trans. 2. 1994;2239.
18. Mack H.-G., Oberhammer H. Chem. Phys. Lett. 157:1989;436.
19. Koput J. Chem. Phys. Lett. 242:1995;514.
20. Sullivan J.F., Heusel H.L., Zunic W.M., Durig J.R., Cradock S. Spectrochim. Acta. 50A:1994;435.
21. Cradock S. J. Mol. Spectrosc. 92:1982;170.
22. Kreglewski M. Chem. Phys. Lett. 112:1984;275.
23. Durig J.R., Sullivan J.F., Heusel H.L., Cradock S. J. Mol. Struct. 100:1983;241.
24. Koput J. J. Mol. Spectrosc. 118:1986;189.
25. Koput J. Chem. Phys. Lett. 259:1996;661.
26. Klaeboe P., Nielsen C.J., Priebe H., Schei S.H., Sjøgren C.E. J. Mol. Struct. 141:1986;161.
27. Nielsen C.J., Sjøgren C.E. J. Mol. Struct. 150:1987;361.
28. Nielsen C.J., Kosa K., Priebe H., Sjøgren C.E. Spectrochim. Acta. 44A:1988;409.
29. Sklenák S., Gatial A., Biskupic S. J. Mol. Struct. 397:1997;249.
30. Costa Cabral B.J., Costa M.L., Almoster Ferreira M.A. J. Mol. Struct. 281:1993;185.
31. Sakaizumi T., Yamada O., Ushida K., Ohashi O., Yamaguchi I. Bull. Chem. Soc. Jpn. 49:1976;2908.
32. Kasten W., Dreizler H., Andresen U. J. Mol. Struct. 97:1983;221.
33. Heineking N., Grabow J.-U., Stahl W. Mol. Phys. 81:1994;1177.
34. Cradock S., Durig J.R., Sullivan J.F. J. Mol. Struct. 131:1985;121.
35. Sullivan J.F., Durig D.T., Durig J.R., Cradock S. J. Phys. Chem. 91:1987;1770.
36. Feher M., Pasinszki T., Veszpremi T. J. Am. Chem. Soc. 115:1993;1500.
37. Sakaizumi T., Ohashi O., Yamaguchi I. Bull. Chem. Soc. Jpn. 49:1976;948.
38. Kasten W., Dreizler H., Schwarz R. Z. Naturforsch. 38A:1983;585.
39. Durig J.R., Heusel H.L., Sullivan J.F., Cradock S. Spectrochim. Acta. 40A:1984;739.
40. Kniseley R.N., Hirschmann R.P., Fassel V.A. Spectrochim. Acta. 23A:1967;109.
41. Cradock S., Sullivan J.F., Durig J.R. J. Mol. Struct. 140:1986;199.
42. Durig J.R., Kanes K.J., Sullivan J.F. J. Mol. Struct. 99:1983;61.
43. Durig J.R., Sullivan J.F., Little T.S., Cradock S. J. Mol. Struct. 118:1984;103.
44. Knolker H.-J., Braxmeier T., Oberhammer H. J. Mol. Struct. 413:1997;211.
45. Grabow J.U., Heineking N., Stahl W. J. Mol. Spectrosc. 154:1992;129.
46. Glidewell C., Robiette A.G. Chem. Phys. Lett. 28:1974;290.
47. Cyvin S.J., Brunvoll J., Robiette A.G. Chem. Phys. Lett. 11:1971;263.
48. Glidewell C., Robiette A.G., Sheldrick G.M. Chem. Phys. Lett. 16:1972;526.
49. Duckett J.A., Robiette A.G., Mills I.M. J. Mol. Spectrosc. 62:1976;34.
50. Duckett J.A., Robiette A.G., Gerry M.C.L. J. Mol. Spectrosc. 90:1981;374.
51. Kreglewski M., Jensen P. J. Mol. Spectrosc. 103:1984;312.
52. Cradock S., Skea D.C.J. J. Chem. Soc. Faraday Trans. II. 76:1980;860.
53. Durig J.R., Kalasinsky K.S., Kalasinsky V.F. J. Phys. Chem. 82:1978;438.
54. Cradock S., Huntley C.M., Rankin D.W.H., Robertson H.E. J. Chem. Soc. Dalton. 1986;859.
55. Cradock S., Huntley C.M., Durig J.R. J. Mol. Struct. 127:1985;319.
56. Huntley C.M., Rankin D.W.H., Robertson H.E. J. Mol. Struct. 156:1987;103.
57. Koster D.F. Spectrochim. Acta. 24A:1968;395.
58. Dunning T.H. J. Chem. Phys. 55:1974;716.
59. McLean A.D., Chandler G.S. J. Chem. Phys. 72:1980;5639.
60. Ahlrichs R., Taylor P.R. J. Chem. Phys. 78:1981;315.
61. Dupuis M., Spangler D., Wendoloski J. NRCC Software Catalog. vol. 1:1980;. Program No. QG01 (GAMESS).
62. Guest M.F., Kendrick J., van Lenthe J.H., Schoeffel K., Sherwood P. GAMESS-UK: Users Guide, Reference Manual, Version 5. December 1994;Computing for Science (CFS) Ltd., Daresbury Laboratory.
63. 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, Sun64-SVR4-Unix-G98, RevA.9, Gaussian, Inc., Pittsburgh, PA, 1998.
64. J.F. Stanton, J. Gauss, J.D. Watts, M. Nooljen, N. Oliphant, S.A. Perera, P.J. Szalay, W.J. Lauderdale, S.R. Gwaltney, S. Beck, A. Balkova, D.E. Bernholdt, K.-K. Baeck, P. Rozyczko, H. Sekino, C. Hober, R.J. Bartlett, ACES-II Quantum theory Project, University of Florida, Gainsville, USA.
65. Barrow M.J., Ebsworth E.A.V., Harding M.M. J. Chem. Soc. 1980;1838.
66. Jenkins D.R., Kewley R., Sugden T.M. Trans. Faraday Soc. 58:1962;1284.
67. Dössel K.F., Robiette A.G. Z. Naturforsch. 32A:1977;462.
68. Dössel K.F., Sutter D.H. Z. Naturforsch. 32A:1977;473.
69. Dakkouri M., Oberhammer H. Z. Naturforsch. 27A:1972;1331.