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Volumn 113, Issue 32, 2009, Pages 9249-9260

Differential polarization of spin and charge density in substituted phenoxy radicals

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE DENSITY DISTRIBUTIONS; CORRELATION COEFFICIENT; EMPIRICAL CORRELATIONS; INTRAMOLECULAR EXCHANGE INTERACTIONS; MOLECULAR MAGNETISM; OPEN-SHELL SYSTEMS; PHENOXY RADICALS; RADICAL-RADICAL COUPLING; RESONANCE EFFECT; SIMPLE MODEL; SPATIAL CHARACTERISTICS; SPIN DENSITIES; THEORETICAL STUDY; UNPAIRED ELECTRONS;

EID: 68549126923     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp905314h     Document Type: Article
Times cited : (21)

References (108)
  • 5
    • 0001962511 scopus 로고
    • Correlation of NMR Chemical Shifts with Hammett σ Values and Analogous Parameters
    • Chapman, N. B, Shorter, J, Eds, Plenum Press: New York
    • Ewing, D. F. Correlation of NMR Chemical Shifts with Hammett σ Values and Analogous Parameters. In Correlation Analysis in Chemistry: Recent Advances; Chapman, N. B., Shorter, J., Eds.; Plenum Press: New York, 1978.
    • (1978) Correlation Analysis in Chemistry: Recent Advances
    • Ewing, D.F.1
  • 49
    • 68549084713 scopus 로고    scopus 로고
    • Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Zakrzewski, V. G, Montgomery, J. A, Jr, Stratmann, R. E, Burant, J. C, Dapprich, S, Millam, J. M, Daniels, A. D, Kudin, K. N, Strain, M. C, Farkas, O, Tomasi, J, Barone, V, Cossi, M, Cammi, R, Mennucci, B, Pomelli, C, Adamo, C, Clifford, S, Ochterski, J, Petersson, G. A, Ayala, P. Y, Cui, Q, Morokuma, K, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Cioslowski, J, Ortiz, J. V, Stefanov, B. B, Liu, G, Liashenko, A, Piskorz, P, Komaromi, L; Gomperts, R, Martin, R. L, Fox, D. J, Keith, T, Al-Laham, M. A, Peng, C. Y, Nanayakkara, A, Gonzalez, C, Challacombe, M, Gill, P. M. W, Johnson, B, Chen, W, Wong, M. W, Andres, J. L, Gonzalez, C, Head-Gordon, M, Replogle, E. S, Pople, J. A. Gaussian 98, revision A.4; Gaussian, Inc, Pittsburgh, PA, 1998
    • Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, L; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.4; Gaussian, Inc.: Pittsburgh, PA, 1998.
  • 54
    • 68549088283 scopus 로고    scopus 로고
    • Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO 3.1, Theoretical Chemistry Institute; University of Wisconsin: Madison, WI, 1996.
    • Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO 3.1, Theoretical Chemistry Institute; University of Wisconsin: Madison, WI, 1996.
  • 55
    • 68549124606 scopus 로고    scopus 로고
    • 5.0 ed, Wavefunction Inc, Irvine, CA
    • SPARTAN, 5.0 ed.; Wavefunction Inc.: Irvine, CA, 1997.
    • (1997) SPARTAN
  • 56
    • 68549131853 scopus 로고    scopus 로고
    • Gauss View, 2.1 ed.; Gaussian, Inc.: Pittsburgh, PA, 2001.
    • Gauss View, 2.1 ed.; Gaussian, Inc.: Pittsburgh, PA, 2001.
  • 91
    • 68549114734 scopus 로고    scopus 로고
    • There has been some discussion about the possibility and usefulness of the Kohn-Sham orbitais (cf. 93-95) but good approximations to experimental excitation energies can be made from them (cf. 95).
    • There has been some discussion about the possibility and usefulness of the Kohn-Sham orbitais (cf. 93-95) but good approximations to experimental excitation energies can be made from them (cf. 95).
  • 93
    • 0034373424 scopus 로고    scopus 로고
    • Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry
    • Lipkowitz, K. B, Boyd, D. B, Eds, Wiley-VCH: New York
    • Bickelhaupt, F. M.; Baerends, E. J. Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; Wiley-VCH: New York, 2000; Vol. 15, pp 1-86.
    • (2000) Reviews in Computational Chemistry , vol.15 , pp. 1-86
    • Bickelhaupt, F.M.1    Baerends, E.J.2
  • 96
    • 68549136068 scopus 로고    scopus 로고
    • We stress that the straight line in Figure 5 is not meant to imply that spin density is necessarily a linear function of the HOMO-LUMO gap, merely that there is a correlation between the two variables.
    • We stress that the straight line in Figure 5 is not meant to imply that spin density is necessarily a linear function of the HOMO-LUMO gap, merely that there is a correlation between the two variables.
  • 98
    • 10544230966 scopus 로고
    • Substituent Effects in Radical Chemistry
    • Viehe, H. G, Janousek, Z, Merenyi, R, Eds, Reidel: Dordrecht
    • Clark, T. Substituent Effects in Radical Chemistry. In Substituent Effects in Radical Chemistry; Viehe, H. G.; Janousek, Z.; Merenyi, R., Eds.; Reidel: Dordrecht, 1986; p 49.
    • (1986) Substituent Effects in Radical Chemistry , pp. 49
    • Clark, T.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.