Interpretation of Hydrogen/Deuterium Isotope Effects on NMR Chemical Shifts of [FHF]− Ion Based on Calculations of Nuclear Magnetic Shielding Tensor Surface
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| 024 | 7 | 0 | |a 10.1524/zpch.217.12.1549.20471 |2 doi |
| 035 | |a (NATIONALLICENCE)gruyter-10.1524/zpch.217.12.1549.20471 | ||
| 245 | 0 | 0 | |a Interpretation of Hydrogen/Deuterium Isotope Effects on NMR Chemical Shifts of [FHF]− Ion Based on Calculations of Nuclear Magnetic Shielding Tensor Surface |h [Elektronische Daten] |c [Nicolai S. Golubev, Sona M. Melikova, Dimitri Shchepkin, Ilja G. Shenderovich, Peter M. Tolstoy, Gleb S. Denisov] |
| 520 | 3 | |a Using ab initio calculations of 1H, 19F magnetic shielding tensors of hydrogen difluoride ion as the functions of three coordinates of symmetry, an attempt is made to estimate the contributions of different vibrational isotope effects to H/D NMR isotope shifts referred in the literature. It is shown that the contributions of the amplitudes of proton stretching and bending vibrations dominate whereas the contribution of the totally symmetric vibration can be neglected. Different signs of the H/D isotope effects on hydron and fluorine chemical shifts are caused by very strong angle dependence of the fluorine magnetic shielding. The agreement of the calculated and measured values is nearly quantitative. An unusually strong paramagnetic deshielding of hydrogen for the equilibrium geometry of the [FHF]− ion is noted. | |
| 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 Golubev |D Nicolai S. |4 aut | |
| 700 | 1 | |a Melikova |D Sona M. |4 aut | |
| 700 | 1 | |a Shchepkin |D Dimitri |4 aut | |
| 700 | 1 | |a Shenderovich |D Ilja G. |4 aut | |
| 700 | 1 | |a Tolstoy |D Peter M. |4 aut | |
| 700 | 1 | |a Denisov |D Gleb S. |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), 1549-1564 |x 0044-3336 |q 217:12/2003<1549 |1 2003 |2 217 |o zpch | |
| 856 | 4 | 0 | |u https://doi.org/10.1524/zpch.217.12.1549.20471 |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.217.12.1549.20471 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Golubev |D Nicolai S. |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Melikova |D Sona M. |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Shchepkin |D Dimitri |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Shenderovich |D Ilja G. |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Tolstoy |D Peter M. |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Denisov |D Gleb S. |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), 1549-1564 |x 0044-3336 |q 217:12/2003<1549 |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 | ||