Determination of the Structure of the 1,2,4,7-anti-Tetramethyl-2-norbornyl Cation: An AIM Study

Journal of Physical Chemistry A

Volumn 103, Issue 33, 1999, Pages 6599-6602

  Muchall, Heidi M ^a   Werstiuk, Nick H ^a  

^a MCMASTER UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0042349850     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9912298     Document Type: Article

References (24)

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2. 1 At a (3, -3) critical point all three curvatures are negative, a (3, -1) or bond critical point possesses two negative and one positive curvature, and at a (3, +1) or ring critical point two curvatures are positive and one is negative.
3. 5
4. See, e.g.: Electron distributions and the chemical bond; Coppens, P., Hall, M. B., Eds.; Plenum Press: New York, 1982. The application of charge density research to chemistry and drug design; Jeffrey, G. A., Piniella, J. F., Eds.; Plenum Press: New York, 1991.
5. See, e.g.: Electron distributions and the chemical bond; Coppens, P., Hall, M. B., Eds.; Plenum Press: New York, 1982. The application of charge density research to chemistry and drug design; Jeffrey, G. A., Piniella, J. F., Eds.; Plenum Press: New York, 1991.
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8. (c) Laube, T. Acc. Chem. Res. 1995, 28, 399.
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10. Werstiuk, N. H.; Muchall, H. M. J. Mol. Struct. (THEOCHEM) 1999, 463, 225.
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12. Becke, A. D. J. Chem. Phys. 1993, 98, 5648. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
13. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, revision B.3; Gaussian, Inc.: Pittsburgh, PA, 1995.
14. Muchall, H. M.; Werstiuk, N. H. Can. J. Chem. 1998, 76, 1926.
15. The net charge on an atom is calculated by integrating the charge density over the atomic basin and subtracting the so-obtained number of electrons from the nuclear charge.
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17. Available from Professor R. F. W. Bader, McMaster University, Hamilton, ON L8S 4M1, Canada and from the AIMPAC website (www.chemistry.mcmaster.ca/aimpac).
18. HyperChem 5.0.; Hypercube Inc.: Waterloo, ON N2L 3X2, Canada.
19. (a) Sieber, S.; Schleyer, P.v. R.; Vancik, H.; Mesic, M.; Sunko, D. E. Angew. Chem., Int. Ed. Engl. 1993, 32, 1604.
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23. We found that the isomeric 1,2,3,4-tetramethyl-2-norbornyl cation 1i is slightly lower in energy (zero-point corrected total energies are -430.105431 au (1) and -430.106498 au (1i)); the implications of this are under investigation. The results of the structural analysis for 1 apply to 1i as well.
24. Bader, R. F. W. Can. J. Chem. 1986, 64, 1036.