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Title: Absolute shielding scales for Al, Ga, and In and revised nuclear magnetic dipole moments of {sup 27}Al, {sup 69}Ga, {sup 71}Ga, {sup 113}In, and {sup 115}In nuclei

Abstract

We present coupled cluster calculations of NMR shielding constants of aluminum, gallium, and indium in water-ion clusters. In addition, relativistic and dynamical corrections and the influence of the second solvation shell are evaluated. The final NMR shielding constants define new absolute shielding scales, 600.0 ± 4.1 ppm, 2044.4 ± 31.4 ppm, and 4507.7 ± 63.7 ppm for aluminum, gallium, and indium, respectively. The nuclear magnetic dipole moments for {sup 27}Al, {sup 69}Ga, {sup 71}Ga, {sup 113}In, and {sup 115}In isotopes are corrected by combining the computed shielding constants with experimental NMR frequencies. The absolute magnitude of the correction increases along the series and for indium isotopes it reaches approximately −8.0 × 10{sup −3} of the nuclear magneton.

Authors:
;  [1]
  1. ATRI, Faculty of Materials Science and Technology in Trnava, Slovak University of Technology in Bratislava, Paulínska 16, 917 24 Trnava (Slovakia)
Publication Date:
OSTI Identifier:
22493540
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 7; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ALUMINIUM; ALUMINIUM 27; GALLIUM; GALLIUM 69; GALLIUM 71; INDIUM; INDIUM 113; INDIUM 115; ION PAIRS; MAGNETIC DIPOLE MOMENTS; NUCLEAR MAGNETIC RESONANCE; SOLVATION; WATER

Citation Formats

Antušek, A., E-mail: andrej.antusek@stuba.sk, and Holka, F., E-mail: filip.holka@stuba.sk. Absolute shielding scales for Al, Ga, and In and revised nuclear magnetic dipole moments of {sup 27}Al, {sup 69}Ga, {sup 71}Ga, {sup 113}In, and {sup 115}In nuclei. United States: N. p., 2015. Web. doi:10.1063/1.4928592.
Antušek, A., E-mail: andrej.antusek@stuba.sk, & Holka, F., E-mail: filip.holka@stuba.sk. Absolute shielding scales for Al, Ga, and In and revised nuclear magnetic dipole moments of {sup 27}Al, {sup 69}Ga, {sup 71}Ga, {sup 113}In, and {sup 115}In nuclei. United States. doi:10.1063/1.4928592.
Antušek, A., E-mail: andrej.antusek@stuba.sk, and Holka, F., E-mail: filip.holka@stuba.sk. 2015. "Absolute shielding scales for Al, Ga, and In and revised nuclear magnetic dipole moments of {sup 27}Al, {sup 69}Ga, {sup 71}Ga, {sup 113}In, and {sup 115}In nuclei". United States. doi:10.1063/1.4928592.
@article{osti_22493540,
title = {Absolute shielding scales for Al, Ga, and In and revised nuclear magnetic dipole moments of {sup 27}Al, {sup 69}Ga, {sup 71}Ga, {sup 113}In, and {sup 115}In nuclei},
author = {Antušek, A., E-mail: andrej.antusek@stuba.sk and Holka, F., E-mail: filip.holka@stuba.sk},
abstractNote = {We present coupled cluster calculations of NMR shielding constants of aluminum, gallium, and indium in water-ion clusters. In addition, relativistic and dynamical corrections and the influence of the second solvation shell are evaluated. The final NMR shielding constants define new absolute shielding scales, 600.0 ± 4.1 ppm, 2044.4 ± 31.4 ppm, and 4507.7 ± 63.7 ppm for aluminum, gallium, and indium, respectively. The nuclear magnetic dipole moments for {sup 27}Al, {sup 69}Ga, {sup 71}Ga, {sup 113}In, and {sup 115}In isotopes are corrected by combining the computed shielding constants with experimental NMR frequencies. The absolute magnitude of the correction increases along the series and for indium isotopes it reaches approximately −8.0 × 10{sup −3} of the nuclear magneton.},
doi = {10.1063/1.4928592},
journal = {Journal of Chemical Physics},
number = 7,
volume = 143,
place = {United States},
year = 2015,
month = 8
}