A pseudoatom molecular orbital approach to substituent effects in organic Compounds. III. HH coupling constants in substituted ethylenes, ethanes, and benzenes
The FP/INDO molecular orbital method is employed in the investigation of substituent effects on HH coupling constants in substituted ethanes, ethylenes, and benzenes. Substituent effects are simulated by varying the (12)(I + A) INDO parameters on two different types of ''pseudoatoms,'...
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E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
1981 |
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| Reproduktion: |
Elsevier Journal Backfiles on ScienceDirect 1907 - 2002 |
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| Übergeordnetes Werk: |
in: Journal of Magnetic Resonance (1969) - Amsterdam : Elsevier, 44(1981), 2, Seite 314-329 |
| Übergeordnetes Werk: |
volume:44 ; year:1981 ; number:2 ; pages:314-329 |
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| 245 | 1 | 2 | |a A pseudoatom molecular orbital approach to substituent effects in organic Compounds. III. HH coupling constants in substituted ethylenes, ethanes, and benzenes |
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| 520 | |a The FP/INDO molecular orbital method is employed in the investigation of substituent effects on HH coupling constants in substituted ethanes, ethylenes, and benzenes. Substituent effects are simulated by varying the (12)(I + A) INDO parameters on two different types of ''pseudoatoms,'' one essentially a pseudo-hydrogen and the other involving 2s and 2p orbitals on two centers. Using this technique, the effective separation of inductive, π, and hyperconjugative effects is obtained. General agreement is found with predictions of previous simpler MO theories of coupling constants and with experimental relationships. | ||
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(DE-627)NLEJ182972909 (DE-599)GBVNLZ182972909 DE-627 ger DE-627 rakwb eng A pseudoatom molecular orbital approach to substituent effects in organic Compounds. III. HH coupling constants in substituted ethylenes, ethanes, and benzenes 1981 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier The FP/INDO molecular orbital method is employed in the investigation of substituent effects on HH coupling constants in substituted ethanes, ethylenes, and benzenes. Substituent effects are simulated by varying the (12)(I + A) INDO parameters on two different types of ''pseudoatoms,'' one essentially a pseudo-hydrogen and the other involving 2s and 2p orbitals on two centers. Using this technique, the effective separation of inductive, π, and hyperconjugative effects is obtained. General agreement is found with predictions of previous simpler MO theories of coupling constants and with experimental relationships. Elsevier Journal Backfiles on ScienceDirect 1907 - 2002 Maciel, G.E. oth Severson, M. oth Gil, V.M.S. oth in Journal of Magnetic Resonance (1969) Amsterdam : Elsevier 44(1981), 2, Seite 314-329 (DE-627)NLEJ177209860 (DE-600)1469665-4 0022-2364 nnns volume:44 year:1981 number:2 pages:314-329 http://dx.doi.org/10.1016/0022-2364(81)90173-6 GBV_USEFLAG_H ZDB-1-SDJ GBV_NL_ARTICLE AR 44 1981 2 314-329 |
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(DE-627)NLEJ182972909 (DE-599)GBVNLZ182972909 DE-627 ger DE-627 rakwb eng A pseudoatom molecular orbital approach to substituent effects in organic Compounds. III. HH coupling constants in substituted ethylenes, ethanes, and benzenes 1981 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier The FP/INDO molecular orbital method is employed in the investigation of substituent effects on HH coupling constants in substituted ethanes, ethylenes, and benzenes. Substituent effects are simulated by varying the (12)(I + A) INDO parameters on two different types of ''pseudoatoms,'' one essentially a pseudo-hydrogen and the other involving 2s and 2p orbitals on two centers. Using this technique, the effective separation of inductive, π, and hyperconjugative effects is obtained. General agreement is found with predictions of previous simpler MO theories of coupling constants and with experimental relationships. Elsevier Journal Backfiles on ScienceDirect 1907 - 2002 Maciel, G.E. oth Severson, M. oth Gil, V.M.S. oth in Journal of Magnetic Resonance (1969) Amsterdam : Elsevier 44(1981), 2, Seite 314-329 (DE-627)NLEJ177209860 (DE-600)1469665-4 0022-2364 nnns volume:44 year:1981 number:2 pages:314-329 http://dx.doi.org/10.1016/0022-2364(81)90173-6 GBV_USEFLAG_H ZDB-1-SDJ GBV_NL_ARTICLE AR 44 1981 2 314-329 |
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(DE-627)NLEJ182972909 (DE-599)GBVNLZ182972909 DE-627 ger DE-627 rakwb eng A pseudoatom molecular orbital approach to substituent effects in organic Compounds. III. HH coupling constants in substituted ethylenes, ethanes, and benzenes 1981 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier The FP/INDO molecular orbital method is employed in the investigation of substituent effects on HH coupling constants in substituted ethanes, ethylenes, and benzenes. Substituent effects are simulated by varying the (12)(I + A) INDO parameters on two different types of ''pseudoatoms,'' one essentially a pseudo-hydrogen and the other involving 2s and 2p orbitals on two centers. Using this technique, the effective separation of inductive, π, and hyperconjugative effects is obtained. General agreement is found with predictions of previous simpler MO theories of coupling constants and with experimental relationships. Elsevier Journal Backfiles on ScienceDirect 1907 - 2002 Maciel, G.E. oth Severson, M. oth Gil, V.M.S. oth in Journal of Magnetic Resonance (1969) Amsterdam : Elsevier 44(1981), 2, Seite 314-329 (DE-627)NLEJ177209860 (DE-600)1469665-4 0022-2364 nnns volume:44 year:1981 number:2 pages:314-329 http://dx.doi.org/10.1016/0022-2364(81)90173-6 GBV_USEFLAG_H ZDB-1-SDJ GBV_NL_ARTICLE AR 44 1981 2 314-329 |
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(DE-627)NLEJ182972909 (DE-599)GBVNLZ182972909 DE-627 ger DE-627 rakwb eng A pseudoatom molecular orbital approach to substituent effects in organic Compounds. III. HH coupling constants in substituted ethylenes, ethanes, and benzenes 1981 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier The FP/INDO molecular orbital method is employed in the investigation of substituent effects on HH coupling constants in substituted ethanes, ethylenes, and benzenes. Substituent effects are simulated by varying the (12)(I + A) INDO parameters on two different types of ''pseudoatoms,'' one essentially a pseudo-hydrogen and the other involving 2s and 2p orbitals on two centers. Using this technique, the effective separation of inductive, π, and hyperconjugative effects is obtained. General agreement is found with predictions of previous simpler MO theories of coupling constants and with experimental relationships. Elsevier Journal Backfiles on ScienceDirect 1907 - 2002 Maciel, G.E. oth Severson, M. oth Gil, V.M.S. oth in Journal of Magnetic Resonance (1969) Amsterdam : Elsevier 44(1981), 2, Seite 314-329 (DE-627)NLEJ177209860 (DE-600)1469665-4 0022-2364 nnns volume:44 year:1981 number:2 pages:314-329 http://dx.doi.org/10.1016/0022-2364(81)90173-6 GBV_USEFLAG_H ZDB-1-SDJ GBV_NL_ARTICLE AR 44 1981 2 314-329 |
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(DE-627)NLEJ182972909 (DE-599)GBVNLZ182972909 DE-627 ger DE-627 rakwb eng A pseudoatom molecular orbital approach to substituent effects in organic Compounds. III. HH coupling constants in substituted ethylenes, ethanes, and benzenes 1981 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier The FP/INDO molecular orbital method is employed in the investigation of substituent effects on HH coupling constants in substituted ethanes, ethylenes, and benzenes. Substituent effects are simulated by varying the (12)(I + A) INDO parameters on two different types of ''pseudoatoms,'' one essentially a pseudo-hydrogen and the other involving 2s and 2p orbitals on two centers. Using this technique, the effective separation of inductive, π, and hyperconjugative effects is obtained. General agreement is found with predictions of previous simpler MO theories of coupling constants and with experimental relationships. Elsevier Journal Backfiles on ScienceDirect 1907 - 2002 Maciel, G.E. oth Severson, M. oth Gil, V.M.S. oth in Journal of Magnetic Resonance (1969) Amsterdam : Elsevier 44(1981), 2, Seite 314-329 (DE-627)NLEJ177209860 (DE-600)1469665-4 0022-2364 nnns volume:44 year:1981 number:2 pages:314-329 http://dx.doi.org/10.1016/0022-2364(81)90173-6 GBV_USEFLAG_H ZDB-1-SDJ GBV_NL_ARTICLE AR 44 1981 2 314-329 |
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pseudoatom molecular orbital approach to substituent effects in organic compounds. iii. hh coupling constants in substituted ethylenes, ethanes, and benzenes |
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A pseudoatom molecular orbital approach to substituent effects in organic Compounds. III. HH coupling constants in substituted ethylenes, ethanes, and benzenes |
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The FP/INDO molecular orbital method is employed in the investigation of substituent effects on HH coupling constants in substituted ethanes, ethylenes, and benzenes. Substituent effects are simulated by varying the (12)(I + A) INDO parameters on two different types of ''pseudoatoms,'' one essentially a pseudo-hydrogen and the other involving 2s and 2p orbitals on two centers. Using this technique, the effective separation of inductive, π, and hyperconjugative effects is obtained. General agreement is found with predictions of previous simpler MO theories of coupling constants and with experimental relationships. |
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The FP/INDO molecular orbital method is employed in the investigation of substituent effects on HH coupling constants in substituted ethanes, ethylenes, and benzenes. Substituent effects are simulated by varying the (12)(I + A) INDO parameters on two different types of ''pseudoatoms,'' one essentially a pseudo-hydrogen and the other involving 2s and 2p orbitals on two centers. Using this technique, the effective separation of inductive, π, and hyperconjugative effects is obtained. General agreement is found with predictions of previous simpler MO theories of coupling constants and with experimental relationships. |
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The FP/INDO molecular orbital method is employed in the investigation of substituent effects on HH coupling constants in substituted ethanes, ethylenes, and benzenes. Substituent effects are simulated by varying the (12)(I + A) INDO parameters on two different types of ''pseudoatoms,'' one essentially a pseudo-hydrogen and the other involving 2s and 2p orbitals on two centers. Using this technique, the effective separation of inductive, π, and hyperconjugative effects is obtained. General agreement is found with predictions of previous simpler MO theories of coupling constants and with experimental relationships. |
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