NMR shielding and spin–rotation constants of {sup 175}LuX (X = {sup 19}F, {sup 35}Cl, {sup 79}Br, {sup 127}I) molecules

Demissie, Taye B.

doi:10.1063/1.4938858

Title: NMR shielding and spin–rotation constants of {sup 175}LuX (X = {sup 19}F, {sup 35}Cl, {sup 79}Br, {sup 127}I) molecules

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Abstract

This presentation demonstrates the relativistic effects on the spin-rotation constants, absolute nuclear magnetic resonance (NMR) shielding constants and shielding spans of {sup 175}LuX (X = {sup 19}F, {sup 35}Cl, {sup 79}Br, {sup 127}I) molecules. The results are obtained from calculations performed using density functional theory (non-relativistic and four-component relativistic) and coupled-cluster calculations. The spin-rotation constants are compared with available experimental values. In most of the molecules studied, relativistic effects make an order of magnitude difference on the NMR absolute shielding constants.

Authors:

Demissie, Taye B. ^[1]

Centre for Theoretical and Computational Chemistry Department of Chemistry, UiT – The Arctic University of Norway, N-9037 Tromsø (Norway)

Publication Date:: Thu Dec 31 00:00:00 EST 2015

OSTI Identifier:: 22499161

Resource Type:: Journal Article

Journal Name:: AIP Conference Proceedings

Additional Journal Information:: Journal Volume: 1702; Journal Issue: 1; Conference: ICCMSE 2015: International conference of computational methods in sciences and engineering 2015, Athens (Greece), 20-23 Mar 2015; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0094-243X

Country of Publication:: United States

Language:: English

Subject:: 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; BROMINE 79; CHLORINE 35; COMPARATIVE EVALUATIONS; DENSITY FUNCTIONAL METHOD; FLUORINE 19; IODINE 127; LUTETIUM 175; MOLECULES; NUCLEAR MAGNETIC RESONANCE; RELATIVISTIC RANGE; SHIELDING; SPIN

Citation Formats


                    Demissie, Taye B. NMR shielding and spin–rotation constants of {sup 175}LuX (X = {sup 19}F, {sup 35}Cl, {sup 79}Br, {sup 127}I) molecules.  United States: N. p., 2015. 
        Web.  doi:10.1063/1.4938858.

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                    Demissie, Taye B. NMR shielding and spin–rotation constants of {sup 175}LuX (X = {sup 19}F, {sup 35}Cl, {sup 79}Br, {sup 127}I) molecules.  United States.  https://doi.org/10.1063/1.4938858

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                    Demissie, Taye B. 2015.  
        "NMR shielding and spin–rotation constants of {sup 175}LuX (X = {sup 19}F, {sup 35}Cl, {sup 79}Br, {sup 127}I) molecules".  United States.  https://doi.org/10.1063/1.4938858.

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@article{osti_22499161,

  title        = {NMR shielding and spin–rotation constants of {sup 175}LuX (X = {sup 19}F, {sup 35}Cl, {sup 79}Br, {sup 127}I) molecules},

  author       = {Demissie, Taye B.},

  abstractNote = {This presentation demonstrates the relativistic effects on the spin-rotation constants, absolute nuclear magnetic resonance (NMR) shielding constants and shielding spans of {sup 175}LuX (X = {sup 19}F, {sup 35}Cl, {sup 79}Br, {sup 127}I) molecules. The results are obtained from calculations performed using density functional theory (non-relativistic and four-component relativistic) and coupled-cluster calculations. The spin-rotation constants are compared with available experimental values. In most of the molecules studied, relativistic effects make an order of magnitude difference on the NMR absolute shielding constants.},

  doi          = {10.1063/1.4938858},

  url          = {https://www.osti.gov/biblio/22499161},
  journal      = {AIP Conference Proceedings},

  issn         = {0094-243X},

  number       = 1,

  volume       = 1702,

  place        = {United States},

  year         = {Thu Dec 31 00:00:00 EST 2015},

  month        = {Thu Dec 31 00:00:00 EST 2015}

}

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