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Title: First principles NMR calculations by fragmentation
Authors: Lee, A.M. 
Bettens, R.P.A. 
Issue Date: 14-Jun-2007
Citation: Lee, A.M., Bettens, R.P.A. (2007-06-14). First principles NMR calculations by fragmentation. Journal of Physical Chemistry A 111 (23) : 5111-5115. ScholarBank@NUS Repository.
Abstract: The nuclear magnetic shielding tensor is a molecular property that can be computed from first principles. In this work we show that by utilizing the fragmentation approach, one is able to accurately compute this property for a large class of molecules. This is of great significance because the computational expense required in the evaluation of the shielding tensor for all nuclei in a large molecule is now subject to near linear scaling. On the basis of previous studies and this work, it is also very likely that all molecular properties that can be expressed as derivatives of the total energy of the system are also amenable to accurate evaluation via fragmentation. If only the chemical shifts for nuclei in a small part of a large molecule are of interest, then only those molecular fragments containing those nuclei need to have their shielding tensors evaluated. Further, the fragmentation approach allows one to construct a database of molecular fragments that could, in principle, be used in the NMR characterization of molecules and at the same time provide possible three-dimensional representations of these molecules. © 2007 American Chemical Society.
Source Title: Journal of Physical Chemistry A
ISSN: 10895639
DOI: 10.1021/jp0718754
Appears in Collections:Staff Publications

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