메뉴 건너뛰기




Volumn 45, Issue 2, 2005, Pages 354-359

Fluorine - Fluorine spin - Spin coupling constants in aromatic compounds: Correlations with the delocalization index and with the internuclear separation

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC COMPOUNDS; CORRELATION METHODS; FLUORINE; MATHEMATICAL MODELS; PERTURBATION TECHNIQUES; REGRESSION ANALYSIS; SEPARATION; TOPOLOGY;

EID: 18344393643     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci0497051     Document Type: Article
Times cited : (48)

References (37)
  • 1
    • 0034216460 scopus 로고    scopus 로고
    • Fluorine as an NMR probe for structural studies of chemical and biological systems
    • Gakh, Y. G.; Gakh, A. A.; Gronenborn, A. M. Fluorine as an NMR probe for structural studies of chemical and biological systems. Magn. Reson. Chem. 2000, 38, 551-558.
    • (2000) Magn. Reson. Chem. , vol.38 , pp. 551-558
    • Gakh, Y.G.1    Gakh, A.A.2    Gronenborn, A.M.3
  • 2
    • 36149019129 scopus 로고
    • Electron coupled interactions between nuclear spins in molecules
    • Ramsey, N. F. Electron coupled interactions between nuclear spins in molecules. Phys. Rev. 1953, 91, 303-307.
    • (1953) Phys. Rev. , vol.91 , pp. 303-307
    • Ramsey, N.F.1
  • 3
    • 0001005097 scopus 로고
    • A variational method for calculating nuclear spin-spin interactions in molecules
    • Stephen, M. J. A variational method for calculating nuclear spin-spin interactions in molecules. Proc. R. Soc. (London) A 1957, 243, 274-280.
    • (1957) Proc. R. Soc. (London) A , vol.243 , pp. 274-280
    • Stephen, M.J.1
  • 4
    • 0035814343 scopus 로고    scopus 로고
    • Natural J-coupling analysis: Interpretation of scalar J-couplings in terms of natural bond orbitals
    • Wilkens, S. J.; Westler, W. M.; Markley, J. L.; Weinhold, F. Natural J-coupling analysis: interpretation of scalar J-couplings in terms of natural bond orbitals. J. Am. Chem. Soc. 2001, 123, 12026-12036.
    • (2001) J. Am. Chem. Soc. , vol.123 , pp. 12026-12036
    • Wilkens, S.J.1    Westler, W.M.2    Markley, J.L.3    Weinhold, F.4
  • 5
    • 0000584523 scopus 로고    scopus 로고
    • Ab initio methods for the calculation of NMR shielding and indirect spin - Spin coupling constants
    • Helgaker, T.; Jaszuliski, M.; Ruud, K. Ab initio methods for the calculation of NMR shielding and indirect spin - spin coupling constants. Chem. Rev. 1999, 99, 293-352.
    • (1999) Chem. Rev. , vol.99 , pp. 293-352
    • Helgaker, T.1    Jaszuliski, M.2    Ruud, K.3
  • 6
    • 4744366709 scopus 로고    scopus 로고
    • The calculation of indirect nuclear spin-spin coupling constants in large molecules
    • Watson, M. A.; Sałek, P.; Macak, P.; Jaszuński, M.; Helgaker, T. The calculation of indirect nuclear spin-spin coupling constants in large molecules. Chem. Eur. J. 2004, 10, 4627-4639.
    • (2004) Chem. Eur. J. , vol.10 , pp. 4627-4639
    • Watson, M.A.1    Sałek, P.2    Macak, P.3    Jaszuński, M.4    Helgaker, T.5
  • 7
    • 1642390015 scopus 로고    scopus 로고
    • Review on DFT and ab initio calculations of scalar coupling constants
    • Alkorta, I.; Elguero, J. Review on DFT and ab initio calculations of scalar coupling constants. Int. J. Mol. Sci. 2003, 4, 64-92.
    • (2003) Int. J. Mol. Sci. , vol.4 , pp. 64-92
    • Alkorta, I.1    Elguero, J.2
  • 8
    • 0040689719 scopus 로고    scopus 로고
    • Basis-set dependence of nuclear spin - Spin coupling constants
    • Helgaker, T.; Jaszuński, M.; Ruud, K.; Górska, A. Basis-set dependence of nuclear spin - spin coupling constants. Theor. Chem. Acc. 1998, 99, 175-182.
    • (1998) Theor. Chem. Acc. , vol.99 , pp. 175-182
    • Helgaker, T.1    Jaszuński, M.2    Ruud, K.3    Górska, A.4
  • 9
    • 0034699938 scopus 로고    scopus 로고
    • Natural bond orbital dissection of fluorine - Fluorine through-space NMR coupling (JF, F) in polycyclic organic molecules
    • Peralta, J. E.; Contreras, R. H.; Snyder, J. P. Natural bond orbital dissection of fluorine - fluorine through-space NMR coupling (JF, F) in polycyclic organic molecules. Chem. Commun. 2000, 2025-2026.
    • (2000) Chem. Commun. , pp. 2025-2026
    • Peralta, J.E.1    Contreras, R.H.2    Snyder, J.P.3
  • 11
    • 7044222773 scopus 로고    scopus 로고
    • Vicinal fluorine - Fluorine couping constants: Fourier analysis
    • San Fabian, J.; Westra Hoekzema, A. J. A. Vicinal fluorine - fluorine couping constants: Fourier analysis. J. Chem. Phys. 2004, 121, 6268-6276.
    • (2004) J. Chem. Phys. , vol.121 , pp. 6268-6276
    • San Fabian, J.1    Westra Hoekzema, A.J.A.2
  • 14
    • 3543142588 scopus 로고    scopus 로고
    • Fluorine-fluorine interactions: NMR and AIM analysis
    • Alkorta, I.; Elguero, J. Fluorine-fluorine interactions: NMR and AIM analysis. Struct. Chem. 2004, 15, 117-120.
    • (2004) Struct. Chem. , vol.15 , pp. 117-120
    • Alkorta, I.1    Elguero, J.2
  • 15
    • 33847801737 scopus 로고
    • Spatial localization of the electronic pair and number distributions in molecules
    • Bader, R. F. W.; Stephens, M. E. Spatial localization of the electronic pair and number distributions in molecules. J. Am, Chem. Soc. 1975, 97, 7391-7399.
    • (1975) J. Am, Chem. Soc. , vol.97 , pp. 7391-7399
    • Bader, R.F.W.1    Stephens, M.E.2
  • 18
    • 0345401784 scopus 로고
    • A quantum theory of molecular structure and its applications
    • Bader, R. F. W. A quantum theory of molecular structure and its applications. Chem. Rev. 1991, 91, 893-928.
    • (1991) Chem. Rev. , vol.91 , pp. 893-928
    • Bader, R.F.W.1
  • 19
    • 0002254462 scopus 로고
    • Quantum theory of atoms in molecules - Dalton revisited
    • Bader, R. F. W.; Nguyen-Dang, T. T. Quantum theory of atoms in molecules - Dalton revisited. Adv. Quantum Chem. 1981, 14, 63-123.
    • (1981) Adv. Quantum Chem. , vol.14 , pp. 63-123
    • Bader, R.F.W.1    Nguyen-Dang, T.T.2
  • 20
    • 0031790744 scopus 로고    scopus 로고
    • 1997 Polanyi Award Lecture: Why are there atoms in chemistry?
    • Bader, R. F. W. 1997 Polanyi Award Lecture: Why are there atoms in chemistry?. Can. J. Chem. 1998, 76, 973-988.
    • (1998) Can. J. Chem. , vol.76 , pp. 973-988
    • Bader, R.F.W.1
  • 24
    • 0042113153 scopus 로고
    • Self consistent equations including exchange and correlation effects
    • Kohn, W.; Sham, L. J. Self consistent equations including exchange and correlation effects. Phys. Rev. A 1965, 140 (4A), 1133-1138.
    • (1965) Phys. Rev. A , vol.140 , Issue.4 A , pp. 1133-1138
    • Kohn, W.1    Sham, L.J.2
  • 25
    • 0012803036 scopus 로고    scopus 로고
    • The calculation of electron localization and delocalization indices at the Hartree - Fock, density functional and post-Hartree - Fock levels of theory
    • Poater, J.; Solà, M.; Duran, M.; Fradera, X. The calculation of electron localization and delocalization indices at the Hartree - Fock, density functional and post-Hartree - Fock levels of theory. Theor. Chem. Acc. 2002, 107, 362-371.
    • (2002) Theor. Chem. Acc. , vol.107 , pp. 362-371
    • Poater, J.1    Solà, M.2    Duran, M.3    Fradera, X.4
  • 27
    • 84986513726 scopus 로고
    • Calculation of the average properties of atoms in molecules. II
    • Biegler-König, F. W.; Bader, R. F. W.; Tang, T.-H. "Calculation of the average properties of atoms in molecules. II. J. Comput. Chem. 1982, 13, 317-328.
    • (1982) J. Comput. Chem. , vol.13 , pp. 317-328
    • Biegler-König, F.W.1    Bader, R.F.W.2    Tang, T.-H.3
  • 31
    • 18344371128 scopus 로고    scopus 로고
    • Microcal Software, Inc.
    • Microcal. Origin v.6.0; Microcal Software, Inc.: 1999.
    • (1999) Origin V.6.0
  • 32
    • 0001014541 scopus 로고
    • A theory regarding the role of lone-pair interactions in "through-space" fluorine - Fluorine nuclear spin-spin coupling
    • Mallory, F. B. A theory regarding the role of lone-pair interactions in "through-space" fluorine - fluorine nuclear spin-spin coupling. J. Am. Chem. Soc. 1973, 95, 7747-7752.
    • (1973) J. Am. Chem. Soc. , vol.95 , pp. 7747-7752
    • Mallory, F.B.1
  • 33
    • 0141925286 scopus 로고    scopus 로고
    • Bonding in polycyclic aromatic hydrocarbons in terms of the the eleclron density and of eleciron delocalization
    • Matta, C. F.; Hernández-Trujillo, J. Bonding in polycyclic aromatic hydrocarbons in terms of the the eleclron density and of eleciron delocalization. J. Phys. Chem. A 2003, 107, 7496-7504.
    • (2003) J. Phys. Chem. A , vol.107 , pp. 7496-7504
    • Matta, C.F.1    Hernández-Trujillo, J.2
  • 35
    • 0000597942 scopus 로고
    • Nuclear spin - Spin coupling via nonbonded interactions. 6. F - F Coupling through an intervening phenyl group
    • Mallory, F. B.; Mallory, C. W.; Baker, M. B. Nuclear spin - spin coupling via nonbonded interactions. 6. F - F Coupling through an intervening phenyl group. J. Am. Chem. Soc. 1990, 112, 2577-2581.
    • (1990) J. Am. Chem. Soc. , vol.112 , pp. 2577-2581
    • Mallory, F.B.1    Mallory, C.W.2    Baker, M.B.3
  • 37
    • 0000612740 scopus 로고
    • Nuclear spin - Spin coupling via nonbonded interactions. 4. F - F and H - F coupling in substituted benzo[o]phenanthrenes
    • Mallory, F. B.; Mallory, C. W.; Ricker, W. M. Nuclear spin - spin coupling via nonbonded interactions. 4. F - F and H - F coupling in substituted benzo[o]phenanthrenes. J. Org. Chem. 1985, 50, 457-461.
    • (1985) J. Org. Chem. , vol.50 , pp. 457-461
    • Mallory, F.B.1    Mallory, C.W.2    Ricker, W.M.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.