Internuclear distance dependence of the spin-orbit coupling contributions to proton NMR chemical shifts

by: Boris Minaev, Juha Vaara, Kenneth Ruud, Olav Vahtras, Hans Ågren

Chemical Physics Letters, Vol. 295, No. 5-6. (23 October 1998), pp. 455-461.

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Abstract

The internuclear distance dependence of the electronic spin-orbit coupling contribution to nuclear magnetic resonance shielding constants - which causes the internal heavy-atom chemical shift of the proton shielding - is investigated using quadratic response theory. Calculations using a complete active space self-consistent field wavefunction on hydrogen iodide at different internuclear distances show a strong dependence of the spin-orbit coupling correction to the 1H shielding constant on internuclear separation. These results, combined with comparative calculations on HCl and HBr, indicate that the conformational dependence of the shielding constant is qualitatively changed when relativistic spin-orbit coupling corrections are important. This change is observed for HI and HBr, but not for HCl.

@article{Minaev1998, abstract = {The internuclear distance dependence of the electronic spin-orbit coupling contribution to nuclear magnetic resonance shielding constants - which causes the internal heavy-atom chemical shift of the proton shielding - is investigated using quadratic response theory. Calculations using a complete active space self-consistent field wavefunction on hydrogen iodide at different internuclear distances show a strong dependence of the spin-orbit coupling correction to the 1H shielding constant on internuclear separation. These results, combined with comparative calculations on HCl and HBr, indicate that the conformational dependence of the shielding constant is qualitatively changed when relativistic spin-orbit coupling corrections are important. This change is observed for HI and HBr, but not for HCl.}, author = {Minaev, Boris and Vaara, Juha and Ruud, Kenneth and Vahtras, Olav and \r{A}gren, Hans }, citeulike-article-id = {3139585}, doi = {http://dx.doi.org/10.1016/S0009-2614(98)00981-6}, journal = {Chemical Physics Letters}, keywords = {nmr}, month = {October}, number = {5-6}, pages = {455--461}, posted-at = {2008-08-20 11:43:29}, priority = {2}, title = {Internuclear distance dependence of the spin-orbit coupling contributions to proton NMR chemical shifts}, url = {http://dx.doi.org/10.1016/S0009-2614(98)00981-6}, volume = {295}, year = {1998} }

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TY - JOUR ID - Minaev1998 L3 - citeulike-article-id:3139585 N2 - The internuclear distance dependence of the electronic spin-orbit coupling contribution to nuclear magnetic resonance shielding constants - which causes the internal heavy-atom chemical shift of the proton shielding - is investigated using quadratic response theory. Calculations using a complete active space self-consistent field wavefunction on hydrogen iodide at different internuclear distances show a strong dependence of the spin-orbit coupling correction to the 1H shielding constant on internuclear separation. These results, combined with comparative calculations on HCl and HBr, indicate that the conformational dependence of the shielding constant is qualitatively changed when relativistic spin-orbit coupling corrections are important. This change is observed for HI and HBr, but not for HCl. IS - 5-6 JF - Chemical Physics Letters EP - 461 TI - Internuclear distance dependence of the spin-orbit coupling contributions to proton NMR chemical shifts VL - 295 SP - 455 KW - nmr AU - Minaev, Boris AU - Vaara, Juha AU - Ruud, Kenneth AU - Vahtras, Olav AU - Ågren, Hans PY - 1998/10/23/ UR - http://dx.doi.org/10.1016/S0009-2614(98)00981-6 ER -

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