Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: A basis set and correlation study
In this article, we present the so far most extended investigation of the calculation of the coupling constant polarizability of a molecule. The components of the coupling constant polarizability are derivatives of the nuclear magnetic resonance (NMR) indirect nuclear spin-spin coupling constant wit...
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todo:paper_01928651_v33_n23_p1845_Kjaer2023-10-03T15:09:10Z Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: A basis set and correlation study Kjær, H. Nielsen, M.R. Pagola, G.I. Ferraro, M.B. Lazzeretti, P. Sauer, S.P.A. basis set chiral discrimination nuclear magnetic resonance second-order polarization propagator spin-spin coupling constant polarizability Basis sets Chiral discrimination Correlation effect Correlation studies Coupling constants Density functionals External electric field J coupling NMR coupling One-electron basis Polarizabilities Second orders Small molecules Solvation effect Spin-spin coupling constants Wave function theory Density functional theory Hydrogen peroxide Molecules Polarization Stereochemistry Nuclear magnetic resonance hydrogen peroxide article chemistry nuclear magnetic resonance spectroscopy quantum theory standard Hydrogen Peroxide Magnetic Resonance Spectroscopy Quantum Theory Reference Standards In this article, we present the so far most extended investigation of the calculation of the coupling constant polarizability of a molecule. The components of the coupling constant polarizability are derivatives of the nuclear magnetic resonance (NMR) indirect nuclear spin-spin coupling constant with respect to an external electric field and play an important role for both chiral discrimination and solvation effects on NMR coupling constants. In this study, we illustrate the effects of one-electron basis sets and electron correlation both at the level of density functional theory as well as second-order polarization propagator approximation for the small molecule hydrogen peroxide, which allowed us to perform calculations with the largest available basis sets optimized for the calculation of NMR coupling constants. We find a systematic but rather slow convergence with the one-electron basis set and that augmentation functions are required. We observe also large and nonsystematic correlation effects with significant differences between the density functional and wave function theory methods. © 2012 Wiley Periodicals, Inc. Fil:Pagola, G.I. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_01928651_v33_n23_p1845_Kjaer |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
basis set chiral discrimination nuclear magnetic resonance second-order polarization propagator spin-spin coupling constant polarizability Basis sets Chiral discrimination Correlation effect Correlation studies Coupling constants Density functionals External electric field J coupling NMR coupling One-electron basis Polarizabilities Second orders Small molecules Solvation effect Spin-spin coupling constants Wave function theory Density functional theory Hydrogen peroxide Molecules Polarization Stereochemistry Nuclear magnetic resonance hydrogen peroxide article chemistry nuclear magnetic resonance spectroscopy quantum theory standard Hydrogen Peroxide Magnetic Resonance Spectroscopy Quantum Theory Reference Standards |
| spellingShingle |
basis set chiral discrimination nuclear magnetic resonance second-order polarization propagator spin-spin coupling constant polarizability Basis sets Chiral discrimination Correlation effect Correlation studies Coupling constants Density functionals External electric field J coupling NMR coupling One-electron basis Polarizabilities Second orders Small molecules Solvation effect Spin-spin coupling constants Wave function theory Density functional theory Hydrogen peroxide Molecules Polarization Stereochemistry Nuclear magnetic resonance hydrogen peroxide article chemistry nuclear magnetic resonance spectroscopy quantum theory standard Hydrogen Peroxide Magnetic Resonance Spectroscopy Quantum Theory Reference Standards Kjær, H. Nielsen, M.R. Pagola, G.I. Ferraro, M.B. Lazzeretti, P. Sauer, S.P.A. Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: A basis set and correlation study |
| topic_facet |
basis set chiral discrimination nuclear magnetic resonance second-order polarization propagator spin-spin coupling constant polarizability Basis sets Chiral discrimination Correlation effect Correlation studies Coupling constants Density functionals External electric field J coupling NMR coupling One-electron basis Polarizabilities Second orders Small molecules Solvation effect Spin-spin coupling constants Wave function theory Density functional theory Hydrogen peroxide Molecules Polarization Stereochemistry Nuclear magnetic resonance hydrogen peroxide article chemistry nuclear magnetic resonance spectroscopy quantum theory standard Hydrogen Peroxide Magnetic Resonance Spectroscopy Quantum Theory Reference Standards |
| description |
In this article, we present the so far most extended investigation of the calculation of the coupling constant polarizability of a molecule. The components of the coupling constant polarizability are derivatives of the nuclear magnetic resonance (NMR) indirect nuclear spin-spin coupling constant with respect to an external electric field and play an important role for both chiral discrimination and solvation effects on NMR coupling constants. In this study, we illustrate the effects of one-electron basis sets and electron correlation both at the level of density functional theory as well as second-order polarization propagator approximation for the small molecule hydrogen peroxide, which allowed us to perform calculations with the largest available basis sets optimized for the calculation of NMR coupling constants. We find a systematic but rather slow convergence with the one-electron basis set and that augmentation functions are required. We observe also large and nonsystematic correlation effects with significant differences between the density functional and wave function theory methods. © 2012 Wiley Periodicals, Inc. |
| format |
JOUR |
| author |
Kjær, H. Nielsen, M.R. Pagola, G.I. Ferraro, M.B. Lazzeretti, P. Sauer, S.P.A. |
| author_facet |
Kjær, H. Nielsen, M.R. Pagola, G.I. Ferraro, M.B. Lazzeretti, P. Sauer, S.P.A. |
| author_sort |
Kjær, H. |
| title |
Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: A basis set and correlation study |
| title_short |
Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: A basis set and correlation study |
| title_full |
Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: A basis set and correlation study |
| title_fullStr |
Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: A basis set and correlation study |
| title_full_unstemmed |
Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: A basis set and correlation study |
| title_sort |
nuclear magnetic resonance j coupling constant polarizabilities of hydrogen peroxide: a basis set and correlation study |
| url |
http://hdl.handle.net/20.500.12110/paper_01928651_v33_n23_p1845_Kjaer |
| work_keys_str_mv |
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