-
2
-
-
85088546154
-
-
note
-
13C-1H, 120.0 Hz for the methine carbon in manxane.
-
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-
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4
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0000902671
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0004250173
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Academic Press: London
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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.
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Newton, M. D.; Schulman, J. M.; Manus, M. M. J. Am. Chem. Soc. 1974, 96, 17.
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(a) Figeys, H. P.; Geerlings, P.; Raeymaekers, P.; Van Lommen, G.; Defay, N. Tetrahedron 1975, 31, 1731.
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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.
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0000134062
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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.
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0012855490
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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.
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0003510038
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Wavefunction Inc.: Irvine, CA
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All calculations were carried out employing the Spartan computer program, run on a cluster of SGI Indigos. Hehre, W. J.; Huang, W. W.; Burke, L. D.; Shusterman, A. J. SPARTAN, version 4.0, Wavefunction Inc.: Irvine, CA, 1995.
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0003841229
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Wavefunction Inc.: Irvine, CA
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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.
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48
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85088547051
-
-
note
-
C, have been explored, in an effort to obtain a relationship with enhanced predictive power.
-
-
-
-
49
-
-
85088546899
-
-
note
-
13C-1H with b, the PM3 atomic orbital coefficient on carbon (see eq 3), gives a standard deviation of 4.9 Hz.
-
-
-
-
52
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0001620631
-
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Runtz, G. R.; Bader, R. F. W.; Messer, R. R. Can. J. Chem. 1977, 55, 3040.
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Valence
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Coulson, C.A.1
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54
-
-
85088545599
-
-
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
-
-
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).
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59
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37049098276
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