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TensorView: A software tool for displaying NMR tensors
Author(s) -
Young Robert P.,
Lewis Corbin R.,
Yang Chen,
Wang Luther,
Harper James K.,
Mueller Leonard J.
Publication year - 2019
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.4793
Subject(s) - tensor (intrinsic definition) , chemistry , ellipsoid , dipole , anisotropy , representation (politics) , computational science , nuclear magnetic resonance , geometry , physics , computer science , quantum mechanics , mathematics , organic chemistry , astronomy , politics , political science , law
The representation of nuclear magnetic resonance (NMR) tensors as surfaces on three‐dimensional molecular models is an information‐rich presentation that highlights the geometric relationship between tensor principal components and the underlying molecular and electronic structure. Here, we describe a new computational tool, TensorView, for depicting NMR tensors on the molecular framework. This package makes use of the graphical interface and built‐in molecular display functionality present within the Mathematica programming environment and is robust for displaying tensor properties from a broad range of commercial and user‐specific computational chemistry packages. Two mathematical forms for representing tensor interaction surfaces are presented, the popular ellipsoidal construct and the more technically correct “ovaloid” form. Examples are provided for chemical shielding and shift tensors, dipole–dipole and quadrupolar couplings, and atomic anisotropic displacement parameters (thermal ellipsoids) derived from NMR crystallography.