Quantitative study and visualization of spherical 2(N + 1)2 homoaromaticity by through space NMR shieldings (TSNMRS)

Journal of Molecular Structure: THEOCHEM

Volumn 851, Issue 1-3, 2008, Pages 313-318

  Kleinpeter, Erich ^a   Koch, Andreas ^a  

^a UNIVERSITY OF POTSDAM   (Germany)

Author keywords

Ab initio calculation; GIAO; NICS; Spherical aromaticity; Through space NMR shielding values

Indexed keywords

EID: 38749118311     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2007.11.029     Document Type: Article

References (23)

1. Hirsch A., Chen Z., and Jiao H. Angew. Chem., Int. Ed. Engl. 39 (2000) 3915
2. Chen Z., Jiao H., Hirsch A., and Thiel W. J. Mol. Model. 7 (2001) 161
3. Hirsch A., Chen Z., and Jiao H. Angew. Chem., Int. Ed. Engl. 40 (2001) 2834
4. Chen Z., Jiao H., Hirsch A., and Schleyer P.vonR. Angew. Chem., Int. Ed. Engl. 41 (2002) 4309
5. Chen Z., Wannere C.S., Corminboeuf C., Puchta R., and Schleyer P.v.R. Phys. Chem. Rev. 105 (2005) 3842
6. P. von R. Schleyer, M. Manoharan, Z.X. Wang, B. Kiran, H. Jiao, R. Puchta, N.J.R. v. E. Hommes, Org. Lett. 3 (2001) 2465.
7. Klod S., and Kleinpeter E. J. Chem. Soc., Perkin Trans. 2 (2001) 1893
8. Kleinpeter E., Klod S., and Koch A. J. Mol. Struct. (Theochem) 811 (2007) 45
9. E. Kleinpeter, S. Klod, A. Koch, A.J. Org. Chem., accepted for publication.
10. Stanger A. Chem. Eur. J. 12 (2006) 2745
11. Lazzeretti P. Phys. Chem. Chem. Phys. 6 (2004) 217
12. Wannere C.S., and Schleyer P.v.R. Org. Lett. 5 (2003) 605
13. Viglione R.G., Zanasi R., and Lazzeretti P. Org. Lett. 6 (2004) 2265
14. Wannere C.S., Corimboeuf C., Allen W.A., Schaefer III H.F., and Schleyer P.v.R. Org. Lett. 7 (2005) 1457
15. Faglioni F., Ligabue A., Pelloni S., Soncini A., Viglione R.G., Ferraro M.B., Zanasi R., and Lazzeretti P. Org. Lett. 7 (2005) 3457
16. Martin N.L., Loveless D.M., Main K.L., and Wade D.C. J. Mol. Graph. Model. 25 (2006) 389
17. Klod S., Koch A., and Kleinpeter E. J. Chem. Soc., Perkin Trans. 2 (2002) 1506
18. Bremer M., Schleyer P.v.R., Schötz K., Kausch M., Schindler M., and Angew M. Angew. Chem., Int. Ed. Engl. 26 (1987) 761
19. M.J. Frisch et al. Gaussian 03, revision C.02; Gaussian, Inc., Wallingford, CT, 2004.
20. Møller C., and Plesset M.S. Phys. Rev. 46 (1934) 618
21. Schleyer P.v.R., Maerker C., Dransfeld A., Jiao H., and Hommes N.J.R.v.E. J. Am. Chem. Soc. 118 (1996) 6317
22. The lattice points ("ghost atoms") should be sensor points only without energy contribution in the present calculations. Only if HF calculations are applied this proved to be true; in case of electron correlation calculations, the "ghost atoms" get their own electron density and are of some influence on the energy of the studied molecule hereby. In these cases the TSNMRS surfaces proved to get heavily distorted.
23. SYBYL 7.2 Tripos Inc. 1699 South Hanley Road, St. Louis, Missouri 63144, USA, 2006.