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• W2896848277 abstract "Abstract Previously unknown manifestation of heavy atom effect on the NMR chemical shifts of β‐ and γ‐protons initiated by the relativistic effects of the tellurium and selenium atoms has been investigated in the representative series of selenium‐ and tellurium‐containing compounds. To approve the four‐component density functional approach to be the appropriate tool for the investigation of the heavy atom on light atom effect (HALA), the benchmark calculations of the proton chemical shifts have been performed at the CCSD level using comprehensively chosen locally dense basis set with taking into account solvent, vibrational, and relativistic corrections. A good agreement with the experimental data was achieved. The magnitudes of the relativistic HALA corrections to β‐ and γ‐proton chemical shifts were found to vary in a wide range, namely from −3.08 ppm for the γ‐proton of methyltelluraldehyde to 14.51 ppm for β‐proton in benzotelluraldehyde." @default.
• W2896848277 created "2018-10-26" @default.
• W2896848277 creator A5028166072 @default.
• W2896848277 creator A5040048580 @default.
• W2896848277 date "2018-10-14" @default.
• W2896848277 modified "2023-09-30" @default.
• W2896848277 title "Long-range relativistic heavy atom effect on ¹ H NMR chemical shifts of selenium- and tellurium-containing compounds" @default.
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