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11B NMR Chemical Shift Predictions via Density Functional Theory and Gauge-Including Atomic Orbital Approach: Applications to Structural Elucidations of Boron-Containing Molecules

Journal Article


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Abstract


  • 11B nuclear magnetic resonance (NMR) spectroscopy is a useful tool for studies of boron-containing compounds in terms of structural analysis and reaction kinetics monitoring. A computational protocol, which is aimed at an accurate prediction of 11B NMR chemical shifts via linear regression, was proposed based on the density functional theory and the gauge-including atomic orbital approach. Similar to the procedure used for carbon, hydrogen, and nitrogen chemical shift predictions, a database of boron-containing molecules was first compiled. Scaling factors for the linear regression between calculated isotropic shielding constants and experimental chemical shifts were then fitted using eight different levels of theory with both the solvation model based on density and conductor-like polarizable continuum model solvent models. The best method with the two solvent models yields a root-mean-square deviation of about 3.40 and 3.37 ppm, respectively. To explore the capabilities and potential limitations of the developed protocols, classical boron–hydrogen compounds and molecules with representative boron bonding environments were chosen as test cases, and the consistency between experimental values and theoretical predictions was demonstrated.

UOW Authors


  •   Gao, Peng (external author)
  •   Wang, Xingyong (external author)
  •   Huang, Zhenguo (external author)
  •   Yu, Haibo

Publication Date


  • 2019

Citation


  • Gao, P., Wang, X., Huang, Z. & Yu, H. (2019). 11B NMR Chemical Shift Predictions via Density Functional Theory and Gauge-Including Atomic Orbital Approach: Applications to Structural Elucidations of Boron-Containing Molecules. ACS Omega, 4 (7), 12385-12392.

Scopus Eid


  • 2-s2.0-85070377883

Ro Full-text Url


  • https://ro.uow.edu.au/cgi/viewcontent.cgi?article=1836&context=smhpapers1

Ro Metadata Url


  • http://ro.uow.edu.au/smhpapers1/822

Number Of Pages


  • 7

Start Page


  • 12385

End Page


  • 12392

Volume


  • 4

Issue


  • 7

Place Of Publication


  • United States

Abstract


  • 11B nuclear magnetic resonance (NMR) spectroscopy is a useful tool for studies of boron-containing compounds in terms of structural analysis and reaction kinetics monitoring. A computational protocol, which is aimed at an accurate prediction of 11B NMR chemical shifts via linear regression, was proposed based on the density functional theory and the gauge-including atomic orbital approach. Similar to the procedure used for carbon, hydrogen, and nitrogen chemical shift predictions, a database of boron-containing molecules was first compiled. Scaling factors for the linear regression between calculated isotropic shielding constants and experimental chemical shifts were then fitted using eight different levels of theory with both the solvation model based on density and conductor-like polarizable continuum model solvent models. The best method with the two solvent models yields a root-mean-square deviation of about 3.40 and 3.37 ppm, respectively. To explore the capabilities and potential limitations of the developed protocols, classical boron–hydrogen compounds and molecules with representative boron bonding environments were chosen as test cases, and the consistency between experimental values and theoretical predictions was demonstrated.

UOW Authors


  •   Gao, Peng (external author)
  •   Wang, Xingyong (external author)
  •   Huang, Zhenguo (external author)
  •   Yu, Haibo

Publication Date


  • 2019

Citation


  • Gao, P., Wang, X., Huang, Z. & Yu, H. (2019). 11B NMR Chemical Shift Predictions via Density Functional Theory and Gauge-Including Atomic Orbital Approach: Applications to Structural Elucidations of Boron-Containing Molecules. ACS Omega, 4 (7), 12385-12392.

Scopus Eid


  • 2-s2.0-85070377883

Ro Full-text Url


  • https://ro.uow.edu.au/cgi/viewcontent.cgi?article=1836&context=smhpapers1

Ro Metadata Url


  • http://ro.uow.edu.au/smhpapers1/822

Number Of Pages


  • 7

Start Page


  • 12385

End Page


  • 12392

Volume


  • 4

Issue


  • 7

Place Of Publication


  • United States