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Volumn 102, Issue 21, 1998, Pages 3738-3745

Correlation of 13C-1H coupling constants with electronic structure in Bi- and polycycloalkanes: A PM3 and HF/6-31G* analysis

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Indexed keywords


EID: 0006504027     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp973387+     Document Type: Article
Times cited : (15)

References (62)
  • 2
    • 85088546154 scopus 로고    scopus 로고
    • note
    • 13C-1H, 120.0 Hz for the methine carbon in manxane.
  • 10
    • 0004250173 scopus 로고
    • Academic Press: London
    • Recent calculations of spin-spin couplings have been mainly carried out on LCAO-MO wave functions using SOS (sum-over-states), FPT (finite perturbation), and SCP (self-consistent perturbation) methods. See: (a) Ando, I.; Webb, G. A. Theory of NMR Parameters; Academic Press: London, 1983; p 88.
    • (1983) Theory of NMR Parameters , pp. 88
    • Ando, I.1    Webb, G.A.2
  • 27
    • 33744614883 scopus 로고
    • Localization of ab initio or semiempirical MOs into hybrid atomic Orbitals; see: (a) Foster, J. P.; Weinhold, F. J. Am. Chem. Soc. 1980, 102, 7211. (b) Zhan, C.-G.; Hu, Z.-M. Theor. Chim. Acta 1993, 84, 511. Construction of bonding Orbitals from hybrid atomic Orbitals; see: (c) Randić, M.; Maksić, Z. B. Chem. Rev. 1972, 72, 43.
    • (1980) J. Am. Chem. Soc. , vol.102 , pp. 7211
    • Foster, J.P.1    Weinhold, F.2
  • 28
    • 0000134062 scopus 로고
    • Localization of ab initio or semiempirical MOs into hybrid atomic Orbitals; see: (a) Foster, J. P.; Weinhold, F. J. Am. Chem. Soc. 1980, 102, 7211. (b) Zhan, C.-G.; Hu, Z.-M. Theor. Chim. Acta 1993, 84, 511. Construction of bonding Orbitals from hybrid atomic Orbitals; see: (c) Randić, M.; Maksić, Z. B. Chem. Rev. 1972, 72, 43.
    • (1993) Theor. Chim. Acta , vol.84 , pp. 511
    • Zhan, C.-G.1    Hu, Z.-M.2
  • 29
    • 0012855490 scopus 로고
    • Localization of ab initio or semiempirical MOs into hybrid atomic Orbitals; see: (a) Foster, J. P.; Weinhold, F. J. Am. Chem. Soc. 1980, 102, 7211. (b) Zhan, C.-G.; Hu, Z.-M. Theor. Chim. Acta 1993, 84, 511. Construction of bonding Orbitals from hybrid atomic Orbitals; see: (c) Randić, M.; Maksić, Z. B. Chem. Rev. 1972, 72, 43.
    • (1972) Chem. Rev. , vol.72 , pp. 43
    • Randić, M.1    Maksić, Z.B.2
  • 39
  • 42
    • 0003841229 scopus 로고
    • Wavefunction Inc.: Irvine, CA
    • C. (32) Without d-type functions, included in the 6-31G* basis set, bonds to heavy elements are consistently too long. See: Hehre, W. J. Practical Strategies for Electronic Structure Calculations; Wavefunction Inc.: Irvine, CA, 1995; p 23.
    • (1995) Practical Strategies for Electronic Structure Calculations , pp. 23
    • Hehre, W.J.1
  • 48
    • 85088547051 scopus 로고    scopus 로고
    • note
    • C, have been explored, in an effort to obtain a relationship with enhanced predictive power.
  • 49
    • 85088546899 scopus 로고    scopus 로고
    • note
    • 13C-1H with b, the PM3 atomic orbital coefficient on carbon (see eq 3), gives a standard deviation of 4.9 Hz.
  • 53
    • 0003955397 scopus 로고
    • Oxford University Press: London
    • Coulson, C. A. Valence; Oxford University Press: London, 1952; p 187.
    • (1952) Valence , pp. 187
    • Coulson, C.A.1
  • 54
    • 85088545599 scopus 로고    scopus 로고
    • note
    • 13C-1H with average CCC interorbital angles derived from PM3 hybridizations by using Coulson's relation gives a s.d. of 5.9 Hz.
  • 55
    • 11744376087 scopus 로고    scopus 로고
    • note
    • In general, interorbital angles obtained from Coulson's relation, which equates bonds to localized hybrid orbitals, are larger and less accurate than bond path angles defined in terms of charge density (refs 41-42).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.