Analysis of the Symmetry of Crystal Packing Forces by Methyl Proton Tunneling: A Strategy for the Unambiguous Assignment of the Magnetic Jahn - Teller Effect in Molecules

Angewandte Chemie - International Edition

Volumn 37, Issue 3, 1998, Pages 317-320

  Jayasooriya, Upali A ^a   Cannon, Roderick D ^a   Anson, Christopher E ^a   Karu, Elisha ^a   Saad, Ahmed K ^a   Bourke, John P ^a   Kearley, Gordon J ^a   White, Ross P ^a  

^a UNIVERSITY OF EAST ANGLIA   (United Kingdom)

Author keywords

Carboxylato complexes; Chromium; Jahn Teller distortion; Neutron scattering; Packing effects

Indexed keywords

EID: 0032536558     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/(sici)1521-3773(19980216)37:3<317::aid-anie317>3.3.co;2-8     Document Type: Article

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4. See for example: U. A. Jayasooriya, R. D. Cannon, R. P. White. G. J. Kearley, Angew. Chem. 1989, 101, 923; Angew. Chem. Int. Ed. Engl. 1989, 28, 930; U.A. Jayasooriya, R. D. Cannon, R. P. White. J. A. Stride, R. Grinter, G. J. Kearley, J. Chem. Phys. 1993, 98, 9303; R. D. Cannon, U A. Jayasooriya, R. Wu, S. K. arapKoske, J. A. Stride, O. F. Nielsen, R. P. White, G. J. Kearley, D. Summerfield, J. Am. Chem. Soc. 1994, 116, 11869.
5. See for example: U. A. Jayasooriya, R. D. Cannon, R. P. White. G. J. Kearley, Angew. Chem. 1989, 101, 923; Angew. Chem. Int. Ed. Engl. 1989, 28, 930; U.A. Jayasooriya, R. D. Cannon, R. P. White. J. A. Stride, R. Grinter, G. J. Kearley, J. Chem. Phys. 1993, 98, 9303; R. D. Cannon, U A. Jayasooriya, R. Wu, S. K. arapKoske, J. A. Stride, O. F. Nielsen, R. P. White, G. J. Kearley, D. Summerfield, J. Am. Chem. Soc. 1994, 116, 11869.
6. See for example: U. A. Jayasooriya, R. D. Cannon, R. P. White. G. J. Kearley, Angew. Chem. 1989, 101, 923; Angew. Chem. Int. Ed. Engl. 1989, 28, 930; U.A. Jayasooriya, R. D. Cannon, R. P. White. J. A. Stride, R. Grinter, G. J. Kearley, J. Chem. Phys. 1993, 98, 9303; R. D. Cannon, U A. Jayasooriya, R. Wu, S. K. arapKoske, J. A. Stride, O. F. Nielsen, R. P. White, G. J. Kearley, D. Summerfield, J. Am. Chem. Soc. 1994, 116, 11869.
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22. The detailed fitting procedure was as follows. On the basis of the observed spectra the coupling scheme referred to in the text was adopted. This gave the energy level scheme shown in Figure 2, and four bands with transition probabilities in the ratio 1:2:2:4. These were assigned as one low-energy transition (not observed), two overlapping transitions (band B), and a fourth transition (band C). Diagonalization of the Hamiltonian matrix within a refinement cycle allowed V and W to be adjusted to give a best fit to the observed transitions; the relative intensities are constrained to the calculated ratios. This gave V= 62 meV and W= 21 meV, and the energies listed in Table 1.