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

Journal Article · · Journal of Physical Chemistry Letters
 [1];  [1];  [1]
  1. Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000, United States
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Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
FG02-09ER16066
OSTI ID:
1191344
Journal Information:
Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Vol. 6 Journal Issue: 12; ISSN 1948-7185
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 60 works
Citation information provided by
Web of Science

References (34)

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Calculation of Hyperfine Tensors and Paramagnetic NMR Shifts Using the Relativistic Zeroth-Order Regular Approximation and Density Functional Theory journal June 2011
Temperature dependence of contact and dipolar NMR chemical shifts in paramagnetic molecules journal February 2015
MOLCAS 7: The Next Generation journal January 2010
Scalar Relativistic Calculations of Hyperfine Coupling Constants Using Ab Initio Density Matrix Renormalization Group Method in Combination with Third-Order Douglas–Kroll–Hess Transformation: Case Studies on 4d Transition Metals journal December 2014
Scalar Relativistic Computations and Localized Orbital Analyses of Nuclear Hyperfine Coupling and Paramagnetic NMR Chemical Shifts journal January 2012
1 H Chemical Shifts in Paramagnetic Co(II) Pyrazolylborate Complexes: A First-Principles Study journal March 2015
Double perturbation theory: a powerful tool in computational coordination chemistry journal March 2003
Actinide Carbonte Complexes and Their Importance in Actinide Environmental Chemistry journal January 1995
Entangled quantum electronic wavefunctions of the Mn4CaO5 cluster in photosystem II journal June 2013
Magnetic susceptibility in paramagnetic NMR journal April 2002
Chemical Effects in Nuclear Magnetic Resonance and in Diamagnetic Susceptibility journal April 1952
Magnetic Resonance Properties of Actinyl Carbonate Complexes and Plutonyl(VI)-tris-nitrate journal July 2014
Multi-component symmetry-projected approach for molecular ground state correlations journal November 2013
Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex journal January 2015
Calculations of nuclear magnetic shielding in paramagnetic molecules journal January 2003
An Alternative Approach to the g-Matrix: Theory and Applications journal June 2006
Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations journal December 2011
Theoretical Description of the Structure and Magnetic Properties of Nitroxide−Cu(II)−Nitroxide Spin Triads by Means of Multiconfigurational Ab Initio Calculations journal May 2009
Accurate ab Initio Spin Densities journal May 2012
Low-energy spectrum of iron–sulfur clusters directly from many-particle quantum mechanics journal August 2014
Predicting the 1H and 13C NMR spectra of paramagnetic Ru(III) complexes by DFT journal September 2010
Communication: Paramagnetic NMR chemical shift in a spin state subject to zero-field splitting journal January 2013
Density functional calculations of NMR shielding tensors for paramagnetic systems with arbitrary spin multiplicity: Validation on 3d metallocenes journal January 2007
NMR chemical shift as analytical derivative of the Helmholtz free energy journal February 2013
Four-Component Relativistic Density Functional Theory Calculations of NMR Shielding Tensors for Paramagnetic Systems journal December 2013
Calculation of EPR g Tensors for Transition-Metal Complexes Based on Multiconfigurational Perturbation Theory (CASPT2) journal August 2007
Combining NMR spectroscopy and quantum chemistry as tools to quantify spin density distributions in molecular magnetic compounds journal October 2009
Perspective on Norman Ramsey’s theories of NMR chemical shifts and nuclear spin—spin coupling book January 2000
Ab initio calculation of anisotropic magnetic properties of complexes. I. Unique definition of pseudospin Hamiltonians and their derivation journal August 2012
Effects from Spin–Orbit Coupling on Electron–Nucleus Hyperfine Coupling Calculated at the Restricted Active Space Level for Kramers Doublets journal January 2015
Predicting the NMR Spectra of Paramagnetic Molecules by DFT: Application to Organic Free Radicals and Transition-Metal Complexes journal August 2009
First-Principles Calculations of Paramagnetic NMR Shifts book January 2004

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