Calculating NMR Chemical Shifts for Paramagnetic Metal Complexes from First-Principles

Gendron, Frédéric; Sharkas, Kamal; Autschbach, Jochen

doi:10.1021/acs.jpclett.5b00932

Title: Calculating NMR Chemical Shifts for Paramagnetic Metal Complexes from First-Principles

Authors:

Gendron, Frédéric ^[1]; Sharkas, Kamal ^[1]; Autschbach, Jochen ^[1]

Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000, United States

Publication Date:: Fri May 29 00:00:00 EDT 2015

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1191344

Grant/Contract Number:: FG02-09ER16066

Resource Type:: Published Article

Journal Name:: Journal of Physical Chemistry Letters

Additional Journal Information:: Journal Name: Journal of Physical Chemistry Letters Journal Volume: 6 Journal Issue: 12; Journal ID: ISSN 1948-7185

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Gendron, Frédéric, Sharkas, Kamal, and Autschbach, Jochen. Calculating NMR Chemical Shifts for Paramagnetic Metal Complexes from First-Principles.  United States: N. p., 2015. 
Web.  doi:10.1021/acs.jpclett.5b00932.

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                    Gendron, Frédéric, Sharkas, Kamal, & Autschbach, Jochen. Calculating NMR Chemical Shifts for Paramagnetic Metal Complexes from First-Principles.  United States.  https://doi.org/10.1021/acs.jpclett.5b00932

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                    Gendron, Frédéric, Sharkas, Kamal, and Autschbach, Jochen. Fri .  
"Calculating NMR Chemical Shifts for Paramagnetic Metal Complexes from First-Principles".  United States.  https://doi.org/10.1021/acs.jpclett.5b00932.

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@article{osti_1191344,

  title        = {Calculating NMR Chemical Shifts for Paramagnetic Metal Complexes from First-Principles},

  author       = {Gendron, Frédéric and Sharkas, Kamal and Autschbach, Jochen},

  abstractNote = {},

  doi          = {10.1021/acs.jpclett.5b00932},

  journal      = {Journal of Physical Chemistry Letters},

  number       = 12,

  volume       = 6,

  place        = {United States},

  year         = {Fri May 29 00:00:00 EDT 2015},

  month        = {Fri May 29 00:00:00 EDT 2015}

}

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Title: Calculating NMR Chemical Shifts for Paramagnetic Metal Complexes from First-Principles

Citation Formats

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Structural and Kinetic Studies on Uranyl(V) Carbonate Complex Using ¹³ C NMR Spectroscopy
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journal, June 2006

Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
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NMR chemical shift as analytical derivative of the Helmholtz free energy
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