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Volumn 121, Issue 46, 1999, Pages 10820-10827

The importance of spin polarization in electronic substituent effects of the zero-field EPR D parameter in 1,3-diarylcyclopentane-1,3-diyl triplet diradicals

Author keywords

[No Author keywords available]

Indexed keywords

PENTANE; RADICAL;

EID: 0033601071     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9925453     Document Type: Article
Times cited : (6)

References (40)
  • 28
    • 13044283963 scopus 로고    scopus 로고
    • Unpublished results
    • Clark, T.; Kovàr, T. Unpublished results. See: Kovàr, T. Diploma Thesis, Universität Erlangen-Nürnberg, 1987. The AUHF algorithm is included in the VAMP 5.0 package: Rauhut, G.; Chandrasekar, J.; Clark, T.; Steinke, T. VAMP 5.0; Universität Erlangen-Nürnberg, 1993. Geometry optimizations were performed unsing the IIS SCF converger: Badziag, P.; Solms, F. Comput. Chem. 1988, 12, 233-239.
    • Clark, T.1    Kovàr, T.2
  • 29
    • 13044271510 scopus 로고
    • Diploma Thesis, Universität Erlangen-Nürnberg
    • Clark, T.; Kovàr, T. Unpublished results. See: Kovàr, T. Diploma Thesis, Universität Erlangen-Nürnberg, 1987. The AUHF algorithm is included in the VAMP 5.0 package: Rauhut, G.; Chandrasekar, J.; Clark, T.; Steinke, T. VAMP 5.0; Universität Erlangen-Nürnberg, 1993. Geometry optimizations were performed unsing the IIS SCF converger: Badziag, P.; Solms, F. Comput. Chem. 1988, 12, 233-239.
    • (1987)
    • Kovàr, T.1
  • 30
    • 0342917910 scopus 로고
    • Universität Erlangen-Nürnberg
    • Clark, T.; Kovàr, T. Unpublished results. See: Kovàr, T. Diploma Thesis, Universität Erlangen-Nürnberg, 1987. The AUHF algorithm is included in the VAMP 5.0 package: Rauhut, G.; Chandrasekar, J.; Clark, T.; Steinke, T. VAMP 5.0; Universität Erlangen-Nürnberg, 1993. Geometry optimizations were performed unsing the IIS SCF converger: Badziag, P.; Solms, F. Comput. Chem. 1988, 12, 233-239.
    • (1993) VAMP 5.0
    • Rauhut, G.1    Chandrasekar, J.2    Clark, T.3    Steinke, T.4
  • 31
    • 0023828687 scopus 로고
    • Clark, T.; Kovàr, T. Unpublished results. See: Kovàr, T. Diploma Thesis, Universität Erlangen-Nürnberg, 1987. The AUHF algorithm is included in the VAMP 5.0 package: Rauhut, G.; Chandrasekar, J.; Clark, T.; Steinke, T. VAMP 5.0; Universität Erlangen-Nürnberg, 1993. Geometry optimizations were performed unsing the IIS SCF converger: Badziag, P.; Solms, F. Comput. Chem. 1988, 12, 233-239.
    • (1988) Comput. Chem. , vol.12 , pp. 233-239
    • Badziag, P.1    Solms, F.2
  • 34
    • 0000902192 scopus 로고
    • Substituent Effects in Radical Chemistry; Viehe, H. G., Janousek, Z., Merényi, R., Eds.; Reidel Dordrecht, The Netherlands
    • Arnold, D. R. In Substituent Effects in Radical Chemistry; Viehe, H. G., Janousek, Z., Merényi, R., Eds.; NATO ASI Series, Series C; Reidel Dordrecht, The Netherlands, 1986; Vol. 189, pp 171-188.
    • (1986) NATO ASI Series, Series C , vol.189 , pp. 171-188
    • Arnold, D.R.1
  • 39
    • 13044255313 scopus 로고    scopus 로고
    • note
    • A quantitative account of the meta effect by ab initio calculation is not feasible because this effect is too small, such that the increase in the spin density (maximally 1.5% for the substituents under investigation here) at the cumyl position is within the error of the calculations.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.