Molecular structure and conformation of 1,1-dichloro-2-propanone, CHCl2-C(=O)-CH3, as determined by gas-phase electron diffraction and ab initio molecular orbital calculations

Journal of Physical Chemistry A

Volumn 106, Issue 16, 2002, Pages 4263-4266

  Hagen, Kolbjørn ^a   Shen, Quang ^b   Carter, Richard ^b   Marion, Mike ^b  

^a NORWEGIAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Norway)

^b Center for Language and Brain   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR ORBITAL; CARBONYL GROUP; CONFORMER; DICHLORO PROPANONE; GAS PHASE ELECTRON DIFFRACTION;

CALCULATIONS; CHEMICAL BONDS; COMPOSITION; CONFORMATIONS; ELECTRON DIFFRACTION; HYDROGEN; LEAST SQUARES APPROXIMATIONS; MODELS; MOLECULAR STRUCTURE; RATE CONSTANTS;

AROMATIC COMPOUNDS;

EID: 0037172164     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp020106b     Document Type: Article

References (17)

1. Dyngeseth, S.; Schei, H.; Hagen, K. J. Mol. Struct. 1983, 102, 45.
2. Steinnes, O.; Shen, Q.; Hagen, K. J. Mol. Struct. 1980, 64, 217.
3. Elbindary, A. A.; Klaeboe, P.; Nielsen, C. J. Acta Chem. Scand. 1991, 45, 877.
4. Elbindary, A. A.; Horn, A.; Klaeboe, P.; Nielsen, C. J.; Taha, F. I. M. J. Mol. Struct. 1992, 273, 27.
5. Durig, J. R.; Phan, H. V.; Hardin, J. A.; Little, T. S. J. Chem. Phys. 1989, 90, 6840.
6. Shen, Q.; Hagen, K. J. Mol. Struct. 1991, 95, 7655.
7. Shen, Q.; Hildebrandt, R. L.; Hagen, K. J. Mol. Struct. 1981, 71, 161.
8. Durig, J. R.; Bergana, M. M.; Phan, H. V. J. Mol. Struct. 1991, 242, 179.
9. Brain, P. T.; Rankin, D. W. H.; Robertson, H. E.; Buhl, M. J. Mol. Struct. 1996, 376, 123.
10. Durig, J. R.; Mamula Bergana, M.; Phan, H. V. J. Raman. Spectrosc. 1991, 22, 141.
11. Durig, J. R.; Hardin, J. A.; Tolley, C. L. J. Mol. Struct. 1990, 224, 323.
12. Tamagawa, K.; Iijima, T.; Kimura, M. J. Mol. Struct. 1976, 30, 243.
13. Gundersen, G.; Hedberg, K. J. Chem. Phys. 1969, 51, 2500.
14. Ross, A. W.; Fink, M.; Hilderbrandt, R. International Tables of Crystallography, Kluwe Academic Publishers: Dordrecht, 1992; Vol. 4, p 245.
15. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision D.4; Gaussian, Inc.: Pittsburgh, PA, 1998.
16. Hedberg, L.; Mills, I. M. J. Mol. Spectrosc. 2000, 203, 82.
17. Johansen, T.; Hagen, K.; Muren, S. J. Mol. Struct. 2001, 567-568, 113.