Calculated coupling constants 1 J(X-Y) and 1 K(X-Y), and fundamental relationships among the reduced coupling constants for molecules Hm X-YHn , with X, Y ═ 1 H, 7 Li, 9 Be, 11 B, 13 C, 15 N, 17 O, 19 F, 31 P, 33 S, and 35 Cl
© 2020 John Wiley & Sons, Ltd.
| Veröffentlicht in: | Magnetic resonance in chemistry : MRC. - 1985. - 58(2020), 8 vom: 30. Aug., Seite 727-732 |
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| 1. Verfasser: | |
| Weitere Verfasser: | , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2020
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| Zugriff auf das übergeordnete Werk: | Magnetic resonance in chemistry : MRC |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't 1J(X-Y) 1K(X-Y) surface EOM-CCSD periodic table |
| Zusammenfassung: | © 2020 John Wiley & Sons, Ltd. Equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) calculations have been performed to determine coupling constants 1 J(X-Y) for 65 molecules Hm X-YHn , with X,Y ═ 1 H, 7 Li, 9 Be, 11 B, 13 C, 15 N, 17 O, 19 F, 31 P, 33 S, and 35 Cl. The computed 1 J(X-Y) values are in good agreement with available experimental data. The reduced coupling constants 1 K(X-Y) have been derived from 1 J(X-Y) by removing the dependence on the magnetogyric ratios of X and Y. Patterns are found for the reduced coupling constants on a 1 K(X-Y) surface that are related to the positions of X and Y in the periodic table |
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| Beschreibung: | Date Completed 01.04.2021 Date Revised 01.04.2021 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1097-458X |
| DOI: | 10.1002/mrc.5026 |