Computed EOM-CCSD 19F-19F Spin-Spin Coupling Constants in Small Organic Molecules
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| 024 | 7 | 0 | |a 10.1524/zpch.217.12.1565.20476 |2 doi |
| 035 | |a (NATIONALLICENCE)gruyter-10.1524/zpch.217.12.1565.20476 | ||
| 245 | 0 | 0 | |a Computed EOM-CCSD 19F-19F Spin-Spin Coupling Constants in Small Organic Molecules |h [Elektronische Daten] |c [Janet E. Del Bene, Ibon Alkorta, José Elguero] |
| 520 | 3 | |a Two-, three-, and four-bond 19F-19F spin-spin coupling constants (nJFF) for a set of small fluoro-substituted organic molecules have been computed using ab initio equation-of-motion coupled cluster singles and doubles (EOM-CCSD) theory. The computed values reproduce the experimental signs and magnitudes of nJFF. The straight line that relates the experimental and computed coupling constants has a slope of approximately 1 and passes through the point (0,0 Hz) within the uncertainties of the fit. Hence, EOM-CCSD values of nJFF should be excellent predictors of experimental values when these are not available. All of the components of nJFF except for the diamagnetic spin-orbit term may be large and must be evaluated if agreement between theory and experiment is to be obtained. | |
| 540 | |a © 2003 Oldenbourg Wissenschaftsverlag GmbH | ||
| 690 | 7 | |a Thermodynamics & statistical physics |2 nationallicence | |
| 690 | 7 | |a Laboratory techniques, experiments |2 nationallicence | |
| 690 | 7 | |a Physical chemistry |2 nationallicence | |
| 700 | 1 | |a Del Bene |D Janet E. |4 aut | |
| 700 | 1 | |a Alkorta |D Ibon |4 aut | |
| 700 | 1 | |a Elguero |D José |4 aut | |
| 773 | 0 | |t Zeitschrift für Physikalische Chemie/International journal of research in physical chemistry and chemical physics |d Oldenbourg Wissenschaftsverlag GmbH |g 217/12/2003(2003-12-01), 1565-1576 |x 0044-3336 |q 217:12/2003<1565 |1 2003 |2 217 |o zpch | |
| 856 | 4 | 0 | |u https://doi.org/10.1524/zpch.217.12.1565.20476 |q text/html |z Onlinezugriff via DOI |
| 908 | |D 1 |a research article |2 jats | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1524/zpch.217.12.1565.20476 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Del Bene |D Janet E. |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Alkorta |D Ibon |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Elguero |D José |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Zeitschrift für Physikalische Chemie/International journal of research in physical chemistry and chemical physics |d Oldenbourg Wissenschaftsverlag GmbH |g 217/12/2003(2003-12-01), 1565-1576 |x 0044-3336 |q 217:12/2003<1565 |1 2003 |2 217 |o zpch | ||
| 900 | 7 | |b CC0 |u http://creativecommons.org/publicdomain/zero/1.0 |2 nationallicence | |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-gruyter | ||