| ［1］Ramsey N F. Electron Coupled Interactions between Nuclear Spins in Molecules［J］. Phys Rev, 1953, 91: 303.［2］Müller N, Prichard D E. 13C splittings in proton magnetic resonance spectra. I Hydrocarbons［J］. J Chem Phys, 1959, 31: 768.［3］Pople J A, McIver J W, Ostlund N S. Finite perturbation theory for nuclear spin coupling constants［J］. Chem Phys Lett, 1967, 1: 465.［4］Nakatsuji H, Kato H, Morishima I, et al. Anisotropy of the indirect nuclear spin-spin coupling constant［J］. Chem Phys Lett, 1970, 4: 607.［5］Nakatsuji H, Hirao H, Kato H, et al. Anisotropy of the indirect nuclear spin-spin coupling constant. II. Treatment by the finite-perturbation method ［J］. Chem Phys Lett, 1970, 6: 541.［6］Hirao K, Nakatsuji H, Kato H. Theoretical study of the fluorine-fluorine nuclear spin coupling constants. II. Stereochemical dependences［J］. J Am Chem Soc, 1973, 95: 31.［7］Fukui H, Tsuji T, Muira K. Calculation of the nuclear spin-spin coupling constants. 3. sigma. and .pi. Electron contributions in some simple unsaturated hydrocarbons［J］. J Am Chem Soc, 1981, 103: 3652.［8］Engelmann A R, Contreras R H, Facelli J C. The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin couplings I. The σ and π contributions within the FPT INDO method［J］. Theor Chim Acta, 1981, 59: 17.［9］Wan J, Zhan C G. MBOHO calculations of phosphorus-carbon nuclear spin-spin coupling constants［J］. Theor Chim Acta, 1995, 92: 61.［10］Barfield M, Della E W, Pigou P E. Nuclear spin-spin coupling vianonbonded interactions. 6. The importance of bridgehead interactions on proton-proton, proton-carbon-13 and carbon-13-carbon-13 coupling constants in bicycloalkanes［J］. J Am Chem Soc, 1984, 106: 5051.［11］Diz A C, Ruiz de Azua M C, Girbet C G, et al. The use of localized molecular orbitals and the polarization propagator to identify transmission mechanisms in nuclear spin-spin couplings［J］. Int J Quantum Chem, 1990, 37: 663.［12］Fukui H. The calculation of nuclear spin coupling constants from LCAO-S-CF-Xα wavefunctions［J］. J Chem Phys, 1976, 65: 844.［13］Ditchfield R, Snyder L C. Anisotropy of nuclear spin-spin coupling in methyl fluoride［J］. J Chem Phys, 1972, 56: 5823.［14］Oddershede J, Jorgensen R, Beebe N H F. Self-consistent time-dependent Hartree-Fock calculations of dynamic polarizabilities, dispersion forces, and nuclear spin-spin coupling constants for the H2 and HF molecules［J］. J Chem Phys, 1975, 63: 2996.［15］Hu Z M, Zhan C G. The study of nuclear spin-spin coupling constants between directly bonded atoms by natural hybrid orbitals［J］. Chinese J Magn Reson(波谱学杂志)，1994, 11(4): 369.［16］Kirtman B, Kirtley K B, Hasman D A. Valence bond calculation of nuclear spin-spin coupling constants. I. The distinguishable electron method［J］. J Chem Phys, 1976, 65: 1357.［17］Albertsen P, Jorgensen P, Yeager D L. Indirect nuclear spin-spin coupling constants within the coupled multiconfiguration hartree-fock approximation［J］. Chem Phys Lett, 1980, 76: 354.［18］Itagaki T, Saika A. Many-body perturbation theoretic calculation of the nuclear spin-coupling - constant in the hydrogen molecule［J］. J Chem Phys, 1979, 71: 4620.［19］Iwai M, Saika A. Finite-field many-body perturbation theory of the Fermi contact nuclear-spin coupling［J］. Phys Rev A, 1983, 28: 1924.［20］Perera S A, Sekino H, Bartlett R J. Coupled-cluster calculations of indirect nuclear coupling constants:The importance of non-Fermi contact contributions［J］. J Chem Phys, 1994, 101: 2186.［21］Sekino H, Bartlett R J. Nuclear spin-spin coupling constants evaluated using many body methods ［J］. J Chem Phys, 1986, 85: 3945.［22］Carmichael I. Ab initio quadratic configuration interaction calculation of indirect NMR spin-spin coupling constants ［J］. J Phys Chem, 1993, 97: 1789.［23］Newton M D, Schulman J M, Manus M M. Theoretical studies of benzene and its valence isomers ［J］. J Am Chem Soc, 1974, 96: 17.［24］Gil V M S. The relation of directly bonded C-H coupling constantsto s characters revisited［J］. Theor Chim Acta, 1989, 76: 291.［25］Maksic Z B, Eckert-Maksic M, Randic M. Correlation between C-H and C-C spin-spin coupling constants and s character of hybrids calculated by the maximum overlap method［J］. Theor Chim Acta, 1971, 22: 70.［26］Hu Z M, Zhan C G. Maximum bond order hybrid orbitalsⅡ. correlativity with C-H and C-C spin-coupling constants［J］. Theor Chim Acta, 1993, 84: 521.［27］Zhan C G, Hu Z M. Generalized relationship for calculation of nuclear spin-spin coupling constants between directly bonded carbon and hydrogen atoms［J］. Magn Reson Chem, 1994, 32: 465.［28］Zhan C G, Wan J. Generalized semiempirical relationship for calculating nuclear spin-spin coupling constants between directly bonded atoms ［J］. Chem Phys Lett, 1997, 279: 35.［29］Crǎciun L, Jackson J E. Correlation of 13C-1H Coupling Constants with Electronic Structure in Bi- and Polycycloalkanes: A PM3 and HF/6-31G\+* Analysis［J］. J Phys Chem A, 1998, 102: 3738.［30］Zhan C G, Ye S Y, Zhu W X, et al. A study of the correlativity between the ab initio maximum bond order hybrid orbital calculation results and the nuclear spin-spin coupling constants ［J］. J Mol Struct (Theochem) 1995, 337: 67.［31］Zhan C G, Hu Z M. Maximum bond order hybrid orbitals［J］. Theor Chim Acta, 1993, 84: 511.［32］Zhan C G, Ye S Y, Zhang C J, et al. Ab initio calculation of maximum bond order hybrid orbitals ［J］. Theor Chim Acta, 1994, 88: 389.［33］Reed A E, Curtiss L A, Weinhold F. Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint［J］. Chem Rev, 1988,88:899.［34］Maciel G E, Mclver J W, Ostlund N S, et al. Approximate self-consistent molecular orbital theory of nuclear spin coupling. I. Directly bonded carbon-hydrogen coupling constants［J］. J Am Chem Soc, 1970,92: 1.［35］Kalinowski H O, Berger S, Braun S. Carbon-13 NMR Spectroscopy［M］. New York: Wiley, 1988.［36］Wehrli F W, Marchand A P, Wehrli S. Interpretation of Carbon-13 NMR Spectra(2nd ed)［M］. New York: Wiley, 1988. |
