The spin—orbit/Fermi contact effect on 13C substituent chemical shifts in 1-halo-bicyclo[1.1.1]pentanes

Molecular Physics

Volumn 101, Issue 9, 2003, Pages 1297-1301

  Barone, V ^a   Contreras, R H ^a   DIEZ E ^b   Esteban, A ^c  

^a UNIVERSIDAD DE BUENOS AIRES   (Argentina)

^b UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

^c UNIVERSITY OF ALICANTE   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; FERMI LEVEL; HALOGEN COMPOUNDS; MAGNETIC SHIELDING; NUMERICAL METHODS; PERTURBATION TECHNIQUES; RELATIVITY;

CHEMICAL SHIFTS; FERMI CONTACT; FINITE PERTURBATION; HALOBICYCLOPENTANES;

HYDROCARBONS;

EID: 1542287204     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/0026897031000099899     Document Type: Article

References (22)

1. Della, E. W., Lochert, I. J., Peralta, J. E., and Contreras, R. H., 2000. Magn. Reson. Chem., 38:395
2. Della, E. W., Lochert, I. J., Peruchena, N. M., Aucar, G. A., and Contreras, R. H., 1996. J. phys. org. Chem., 9:168
3. Kidd, R. G., 1980. Annu. Rep. NMR Spectrosc., 10A:1
4. Malkin, V. G., Malkina, O. L., and Salahub, D. R., 1996. Chem. Phys. Lett, 261:335
5. Fukawa, S., Hada, M., Fukuda, R., Tanaka, S., and Nakatsuji, H., 2001. J. comput. Chem., 22:528
6. Della, E. W., Cotsaris, E., and Hine, P. T., 1981. J. Am. chem. Soc., 103:4131
7. Kaupp, M., Malkina, O. L., Malkin, V. G., and Pyykkó, P., 1998. Chem. Eur. J., 4:118
8. Barone, V., Peralta, J. E., and Contreras, R. H., 2001. J. comput. Chem., 22:1615
9. 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., Baboul, A. G., 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., Chen, W., Wong, M. W., Andres, J. L., Gonzalez, C., Head-Gordon, M., Replogle, E. S., and Pople, J. A., 1998. Gaussian 98, Revision A.7 Pittsburgh, PA:Gaussan Inc.
10. Vaara, J., Ruud, K., Vahtras, O., Ågren, A., and Jokisaari, J., 1998. J. chem. Phys., 109:1212
11. Vaara, J., Malkina, O. L., Stoll, H., Malkin, V. G., and Kaupp, M., 2001. J. chem. Phys., 114:61
12. Ballard, C. C., Hada, M., Kaneko, H., and Nakatsuji, H., 1996. Chem. Phys. Lett., 254:170
13. Malkina, O. L., Schimmelpfennig, B., Kaupp, M., Hess, B. A., Chandra, P., Wahlgren, U., and Malkin, V. G., 1998. Chem. Phys. Lett., 296:93
14. Peralta, J. E., Ruiz de Azúa, M. C., and Contreras, R. H., 2000. Theor. Chem. Acc., 105:165
15. Sadlej, A. J., 1992. Theor. Chim. Acta, 79:123
16. Woon, D. E., and Dunning, T. H., Jr. 1995. J. chem. Phys., 103:4572
17. Provasi, P. F., Aucar, G. A., and Sauer, S. P. A., 2001. J. chem. Phys., 115:1324
18. Hameka, H. F., 1958. Mol. Phys., 1:203 (a) (b) Ditchfield, R. 1972, J. chem. Phys., 56, 5688; (c) Ditchfield, R., 1974, Mol. Phys., 27, 789; (d) Wolinkski, K., Hinton, J. F., and Pulay, P., 1990, J. Am. chem. SOC., 112, 8251.
19. Wolf, S. K., and Ziegler, T., 1998. J. chem. Phys., 109:895
20. Nakatsuji, H., Takashima, H., and Hada, M., 1995. Chem. Phys. Lett., 233:95
21. Sychrovsky, V., Gräfenstein, J., and Cremer, D., 2000. J. chem. Phys., 113:3530
22. Della, E. W., Lochert, I. J., Peralta, J. E., and Contreras, R. H., 2000. Magn. Reson. Chem., 38:395