Convergence of nuclear magnetic shieldings and one-bond 1 J(11 B1 H) indirect spin-spin coupling constants in small boron molecules

Teobald Kupka; Aneta Buczek; Małgorzata A Broda; Łukasz Gajda; Monika Ignasiak

doi:10.1002/mrc.4714

Convergence of nuclear magnetic shieldings and one-bond ¹ J(¹¹ B¹ H) indirect spin-spin coupling constants in small boron molecules

Magn Reson Chem. 2018 May;56(5):338-351. doi: 10.1002/mrc.4714. Epub 2018 Feb 12.

Authors

Teobald Kupka¹, Aneta Buczek¹, Małgorzata A Broda¹, Łukasz Gajda¹, Monika Ignasiak¹

Affiliation

¹ Faculty of Chemistry, University of Opole, 48, Oleska Street, 46-052, Opole, Poland.

PMID: 29361201
DOI: 10.1002/mrc.4714

Abstract

Self-consistent field Hartree-Fock, density functional theory, and coupled-cluster calculations of the nuclear magnetic shielding constants of BH and BH₃ molecules have been conducted to characterize the convergence of individual results obtained with correlation-consistent and polarization-consistent basis sets. The individual ¹¹ B and ¹ H NMR parameters were estimated in the complete basis set limit and compared with benchmark results. Only the KT3 density functional accurately reproduced ¹¹ B shielding in BH molecule.

Keywords: BH; BH3; CBS; GIAO NMR; KT3.

Publication types

Research Support, Non-U.S. Gov't