A first principles theory of nuclear magnetic resonance J-coupling in solid-state systems

Sian A. Joyce; Jonathan R. Yates; Chris J. Pickard; Francesco Mauri

doi:10.1063/1.2801984

A first principles theory of nuclear magnetic resonance J-coupling in solid-state systems

Sian A. Joyce, Jonathan R. Yates, Chris J. Pickard, Francesco Mauri

School of Physics and Astronomy

Research output: Contribution to journal › Article › peer-review

77 Citations (Scopus)

Abstract

A method to calculate NMR J-coupling constants from first principles in extended systems is presented. It is based on density functional theory and is formulated within a planewave-pseudopotential framework. The all-electron properties are recovered using the projector augmented wave approach. The method is validated by comparison with existing quantum chemical calculations of solution-state systems and with experimental data. The approach has also been applied to the silicophosphate, Si5O(PO4)(6), giving P-31-Si-29-couplings which are in excellent agreement with experiment. (c) 2007 American Institute of Physics.

Original language	English
Article number	204107
Number of pages	9
Journal	Journal of Chemical Physics
Volume	127
DOIs	https://doi.org/10.1063/1.2801984
Publication status	Published - 28 Nov 2007

Keywords

DENSITY-FUNCTIONAL THEORY
O-17 NMR PARAMETERS
C-13-C-13 J-COUPLINGS
AUGMENTED-WAVE METHOD
HYDROGEN-BOND
MAS NMR
PHOSPHINE COMPLEXES
SCALAR COUPLINGS
CONSTANTS
P-31

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10.1063/1.2801984

Cite this

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title = "A first principles theory of nuclear magnetic resonance J-coupling in solid-state systems",

abstract = "A method to calculate NMR J-coupling constants from first principles in extended systems is presented. It is based on density functional theory and is formulated within a planewave-pseudopotential framework. The all-electron properties are recovered using the projector augmented wave approach. The method is validated by comparison with existing quantum chemical calculations of solution-state systems and with experimental data. The approach has also been applied to the silicophosphate, Si5O(PO4)(6), giving P-31-Si-29-couplings which are in excellent agreement with experiment. (c) 2007 American Institute of Physics.",

keywords = "DENSITY-FUNCTIONAL THEORY, O-17 NMR PARAMETERS, C-13-C-13 J-COUPLINGS, AUGMENTED-WAVE METHOD, HYDROGEN-BOND, MAS NMR, PHOSPHINE COMPLEXES, SCALAR COUPLINGS, CONSTANTS, P-31",

author = "Joyce, {Sian A.} and Yates, {Jonathan R.} and Pickard, {Chris J.} and Francesco Mauri",

year = "2007",

month = nov,

day = "28",

doi = "10.1063/1.2801984",

language = "English",

volume = "127",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

}

TY - JOUR

T1 - A first principles theory of nuclear magnetic resonance J-coupling in solid-state systems

AU - Joyce, Sian A.

AU - Yates, Jonathan R.

AU - Pickard, Chris J.

AU - Mauri, Francesco

PY - 2007/11/28

Y1 - 2007/11/28

N2 - A method to calculate NMR J-coupling constants from first principles in extended systems is presented. It is based on density functional theory and is formulated within a planewave-pseudopotential framework. The all-electron properties are recovered using the projector augmented wave approach. The method is validated by comparison with existing quantum chemical calculations of solution-state systems and with experimental data. The approach has also been applied to the silicophosphate, Si5O(PO4)(6), giving P-31-Si-29-couplings which are in excellent agreement with experiment. (c) 2007 American Institute of Physics.

AB - A method to calculate NMR J-coupling constants from first principles in extended systems is presented. It is based on density functional theory and is formulated within a planewave-pseudopotential framework. The all-electron properties are recovered using the projector augmented wave approach. The method is validated by comparison with existing quantum chemical calculations of solution-state systems and with experimental data. The approach has also been applied to the silicophosphate, Si5O(PO4)(6), giving P-31-Si-29-couplings which are in excellent agreement with experiment. (c) 2007 American Institute of Physics.

KW - DENSITY-FUNCTIONAL THEORY

KW - O-17 NMR PARAMETERS

KW - C-13-C-13 J-COUPLINGS

KW - AUGMENTED-WAVE METHOD

KW - HYDROGEN-BOND

KW - MAS NMR

KW - PHOSPHINE COMPLEXES

KW - SCALAR COUPLINGS

KW - CONSTANTS

KW - P-31

UR - http://www.scopus.com/inward/record.url?scp=36549061910&partnerID=8YFLogxK

U2 - 10.1063/1.2801984

DO - 10.1063/1.2801984

M3 - Article

SN - 0021-9606

VL - 127

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

M1 - 204107

ER -

A first principles theory of nuclear magnetic resonance J-coupling in solid-state systems

Abstract

Keywords

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Solid-State Theory EP/C007573/1: A new solid state theory for the prediction of Nuclear Magnetic Resonance J-Coupling constants

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A first principles theory of nuclear magnetic resonance J-coupling in solid-state systems

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Projects

Solid-State Theory EP/C007573/1: A new solid state theory for the prediction of Nuclear Magnetic Resonance J-Coupling constants

Cite this