Absolute shielding scales for Al, Ga, and In and revised nuclear magnetic dipole moments of (27)Al, (69)Ga, (71)Ga, (113)In, and (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 (27)Al, (69)Ga, (71)Ga, (113)In, and (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(-3) of the nuclear magneton.