Consequences of triplet aromaticity in 4nπ-electron annulenes: Calculation of magnetic shieldings for open-shell species

Angewandte Chemie - International Edition

Volumn 37, Issue 13-14, 1998, Pages 1945-1948

  Gogonea, Valentin ^a   Von Ragué Schleyer, Paul ^a   Schreiner, Peter R ^b  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^b NONE

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0344588866     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1521-3773(19980803)37:13/14<1945::AID-ANIE1945>3.0.CO;2-E     Document Type: Article

References (49)

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25. (4n+1)h 4nπ-electron annulenes such as 2T and 4T are not disjoint, and the electron repulsion increases the energy of singlet configurations, which results in triplet ground states.
26. (4n+1)h 4nπ-electron annulenes such as 2T and 4T are not disjoint, and the electron repulsion increases the energy of singlet configurations, which results in triplet ground states.
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36. [3] used the Becke three-parameter exchange correlation functional (A. D. Becke, J. Chem. Phys. 1993, 98, 5648) with Lee-Yang-Parr nonlocal gradient corrections (C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785). Vibrational frequencies were computed at the B3LYP/6-31G(d) level. Geometries optimized at the B3LYP/6-311 + G(d,p) level were employed for single point energies at the CCSD(T) coupled-cluster level (which includes single and double excitations as well as perturbatively included triple substitutions) with Dunning's correlation-consistent polarized valence double-zeta basis set (cc-pVDZ, T. H. Dunning Jr., J. Chem. Phys. 1989, 90, 1007).
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48. The H chemical shifts were corrected for charge (Table 2, footnote [b],) but the procedure may not be applicable to doubly charged species like 3T.
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