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Volumn 26, Issue 14, 2007, Pages 3524-3529

Structure and bonding in bissilylated arenium ions

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC HYDROCARBONS; BONDING; CARRIER CONCENTRATION; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM COMPUTERS; QUANTUM THEORY; SYNTHESIS (CHEMICAL); X RAY CRYSTALLOGRAPHY;

EID: 34547412006     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om0702375     Document Type: Article
Times cited : (22)

References (59)
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    • (c) Pauling, L. Science 1994, 263, 983.
    • (1994) Science , vol.263 , pp. 983
    • Pauling, L.1
  • 26
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    • These diverging interpretations of the nature of the bridging phenyl groups in cations 6 and 7 are redolent of the debate on the nature of Cram's phenonium ion; see for example: (a) Sieber, S.; Schleyer, P. v. R.; Gauss, J. J. Am. Chem. Soc. 1993, 116, 6987.
    • These diverging interpretations of the nature of the bridging phenyl groups in cations 6 and 7 are redolent of the debate on the nature of Cram's phenonium ion; see for example: (a) Sieber, S.; Schleyer, P. v. R.; Gauss, J. J. Am. Chem. Soc. 1993, 116, 6987.
  • 27
    • 0001452171 scopus 로고    scopus 로고
    • Olah, G. A, Head, N. J, Rasul, O, Prakash, O. K, S. J. Am. Chem. Soc. 1995, 117, 875. We are grateful to one of the referees who brought this point into our attention
    • (b) Olah, G. A.; Head, N. J.; Rasul, O,; Prakash, O. K, S. J. Am. Chem. Soc. 1995, 117, 875. We are grateful to one of the referees who brought this point into our attention,
  • 35
    • 34547491447 scopus 로고    scopus 로고
    • 29Si(precursor).
    • 29Si(precursor).
  • 37
    • 34547429646 scopus 로고    scopus 로고
    • 6 co-crystals plane-plane distances of about 3.40 Å and centroid-centroid distances of 3.70 Å were reported. For a recent review see: (a) Meyer, E. A.; Castellano, R. K.; Diederich, F. Angew. Chem. 2003, 115, 1244.
    • 6 co-crystals plane-plane distances of about 3.40 Å and centroid-centroid distances of 3.70 Å were reported. For a recent review see: (a) Meyer, E. A.; Castellano, R. K.; Diederich, F. Angew. Chem. 2003, 115, 1244.
  • 42
    • 4243553426 scopus 로고
    • (a) Becke, A. D. Phys. Rev. 1988, A 38, 3098.
    • (1988) Phys. Rev , vol.A 38 , pp. 3098
    • Becke, A.D.1
  • 46
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    • Test calculations at higher levels for a smaller model system reveal a similar behavior for details see Supporting Information
    • Test calculations at higher levels for a smaller model system reveal a similar behavior (for details see Supporting Information).
  • 47
    • 34547475198 scopus 로고    scopus 로고
    • 8 suggest the presence of a symmetric molecule, only the molecule with the symmetric structure is used for the analysis of bonding.
    • 8 suggest the presence of a symmetric molecule, only the molecule with the symmetric structure is used for the analysis of bonding.
  • 48
    • 34547452360 scopus 로고    scopus 로고
    • For a monograph on the methodology, see;' Calculation of NMR and EPR Parameter; Kaupp, M., Malkin, V. G., Bühl, M., Eds; WileyVCH: Weinheim, 2004.
    • For a monograph on the methodology, see;' Calculation of NMR and EPR Parameter; Kaupp, M., Malkin, V. G., Bühl, M., Eds; WileyVCH: Weinheim, 2004.
  • 49
    • 0035910587 scopus 로고    scopus 로고
    • 22 value is defined as the negative out-of-plane eigenvalue of the shielding tensor of a ghost atom 1 Å above the plane of the ring at the average position of the six ring carbon atoms; see (a) Steiner, E.; Fowler, P.; Jennesskens, L. W. Angew. Chem., Int. Ed. 2001, 40, 362.
    • 22 value is defined as the negative out-of-plane eigenvalue of the shielding tensor of a ghost atom 1 Å above the plane of the ring at the average position of the six ring carbon atoms; see (a) Steiner, E.; Fowler, P.; Jennesskens, L. W. Angew. Chem., Int. Ed. 2001, 40, 362.
  • 52
    • 34547438386 scopus 로고    scopus 로고
    • The Julg parameter A is widely used as a structural criteria for aromaticity in cyclic conjugated compounds. In the present work it is solely used for a convenient description of bond length alternation. Julg, P. F. Theor. Chim. Acta 1967, 7, 249.
    • The Julg parameter A is widely used as a structural criteria for aromaticity in cyclic conjugated compounds. In the present work it is solely used for a convenient description of bond length alternation. Julg, P. F. Theor. Chim. Acta 1967, 7, 249.
  • 54
    • 0035871851 scopus 로고    scopus 로고
    • The AIM analysis was done using the AIM2000 program: (a) Biegler-König, F; Schönbohm, J.; Bayles, D. AIM2000-A Program to Analyze and Visualize Atoms in Molecules. J. Comput. Chem. 2001, 22, 545.
    • The AIM analysis was done using the AIM2000 program: (a) Biegler-König, F; Schönbohm, J.; Bayles, D. AIM2000-A Program to Analyze and Visualize Atoms in Molecules. J. Comput. Chem. 2001, 22, 545.
  • 55
    • 0037202606 scopus 로고    scopus 로고
    • An Update to the AIM2000Program for Atoms in Molecules
    • (b) Biegler-König, F.; Schönbohm, J. An Update to the AIM2000Program for Atoms in Molecules. J. Comput. Chem. 2002, 23, 1489.
    • (2002) J. Comput. Chem , vol.23 , pp. 1489
    • Biegler-König, F.1    Schönbohm, J.2
  • 56
    • 34547462742 scopus 로고    scopus 로고
    • The ellipticities e and electron densities p, calculated at the B3LYP/ 6-11G(2d,p)//MP2/6-31G(d) level of theory, at the bcp's of the C-C bonds for benzene ε, 0.200, p, 0.311; C2H4 ε= 0.300, p, 0.349; C2H6 ε, 0, p, 0.238
    • 6 ε = 0, p = 0.238.
  • 58
    • 34547488620 scopus 로고    scopus 로고
    • No clear assignment of the missing C-F resonances of the anion could be done due to overlapping signals; see Supporting Information
    • No clear assignment of the missing C-F resonances of the anion could be done due to overlapping signals; see Supporting Information.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.