Experimentally Established 15N NMR Absolute Shielding Scale for Theoretical Calculations
The nitrogen atom of 2,6-di-tert-butyl-N,N-diethylpyridin-4-amine (DEAP) is not available for non-covalent interactions. This molecule has been used to define the reference 15N NMR absolute chemical shielding (σref) required to convert between the chemical shift scale used in experiments and the abs...
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| Veröffentlicht in: | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2023-07, Vol.127 (26), p.5547-5555 |
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| container_title | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory |
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| creator | Shenderovich, Ilya G. |
| description | The nitrogen atom of 2,6-di-tert-butyl-N,N-diethylpyridin-4-amine (DEAP) is not available for non-covalent interactions. This molecule has been used to define the reference 15N NMR absolute chemical shielding (σref) required to convert between the chemical shift scale used in experiments and the absolute shielding scale used in theoretical calculations. The accuracy of the obtained σref was tested for solid samples of acetanilide-15N, the protonated homodimer of pyridine-15N, and poly(4-vinylpyridine-15N). Experimental 15N NMR chemical shift tensors were compared to 15N NMR shielding tensors calculated using the TPSSh, B3LYP, and ωB97XD functionals and the polarizable continuum model approximation. General recommendations are given for the smallest reliable basis set size. The reported structure of DEAP can be used to calculate σref for any other calculation method. |
| doi_str_mv | 10.1021/acs.jpca.3c02350 |
| format | Article |
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This molecule has been used to define the reference 15N NMR absolute chemical shielding (σref) required to convert between the chemical shift scale used in experiments and the absolute shielding scale used in theoretical calculations. The accuracy of the obtained σref was tested for solid samples of acetanilide-15N, the protonated homodimer of pyridine-15N, and poly(4-vinylpyridine-15N). Experimental 15N NMR chemical shift tensors were compared to 15N NMR shielding tensors calculated using the TPSSh, B3LYP, and ωB97XD functionals and the polarizable continuum model approximation. General recommendations are given for the smallest reliable basis set size. The reported structure of DEAP can be used to calculate σref for any other calculation method.</description><identifier>ISSN: 1089-5639</identifier><identifier>EISSN: 1520-5215</identifier><identifier>DOI: 10.1021/acs.jpca.3c02350</identifier><language>eng</language><publisher>American Chemical Society</publisher><subject>A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters</subject><ispartof>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-07, Vol.127 (26), p.5547-5555</ispartof><rights>2023 The Author. 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A</addtitle><description>The nitrogen atom of 2,6-di-tert-butyl-N,N-diethylpyridin-4-amine (DEAP) is not available for non-covalent interactions. This molecule has been used to define the reference 15N NMR absolute chemical shielding (σref) required to convert between the chemical shift scale used in experiments and the absolute shielding scale used in theoretical calculations. The accuracy of the obtained σref was tested for solid samples of acetanilide-15N, the protonated homodimer of pyridine-15N, and poly(4-vinylpyridine-15N). Experimental 15N NMR chemical shift tensors were compared to 15N NMR shielding tensors calculated using the TPSSh, B3LYP, and ωB97XD functionals and the polarizable continuum model approximation. General recommendations are given for the smallest reliable basis set size. 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A, Molecules, spectroscopy, kinetics, environment, & general theory</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Shenderovich, Ilya G.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Experimentally Established 15N NMR Absolute Shielding Scale for Theoretical Calculations</atitle><jtitle>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory</jtitle><addtitle>J. Phys. Chem. A</addtitle><date>2023-07-06</date><risdate>2023</risdate><volume>127</volume><issue>26</issue><spage>5547</spage><epage>5555</epage><pages>5547-5555</pages><issn>1089-5639</issn><eissn>1520-5215</eissn><abstract>The nitrogen atom of 2,6-di-tert-butyl-N,N-diethylpyridin-4-amine (DEAP) is not available for non-covalent interactions. 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| subjects | A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters |
| title | Experimentally Established 15N NMR Absolute Shielding Scale for Theoretical Calculations |
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