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TensorView: A Software Tool for Displaying NMR Tensors.

The representation of NMR tensors as surfaces on three-dimensional molecular models is an information-rich presentation that highlights the geometric relationship between the 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.

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