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Reid DM, Collins MA. Calculating nuclear magnetic resonance shieldings using systematic molecular fragmentation by annihilation. Phys Chem Chem Phys. 2015;17(7):5314-20doi: 10.1039/c4cp05116e.
Reid, D. M., & Collins, M. A. (2015). Calculating nuclear magnetic resonance shieldings using systematic molecular fragmentation by annihilation. Physical chemistry chemical physics : PCCP, 17(7), 5314-20. https://doi.org/10.1039/c4cp05116e
Reid, David M, and Collins, Michael A. "Calculating nuclear magnetic resonance shieldings using systematic molecular fragmentation by annihilation." Physical chemistry chemical physics : PCCP vol. 17,7 (2015): 5314-20. doi: https://doi.org/10.1039/c4cp05116e
Reid DM, Collins MA. Calculating nuclear magnetic resonance shieldings using systematic molecular fragmentation by annihilation. Phys Chem Chem Phys. 2015 Feb 21;17(7):5314-20. doi: 10.1039/c4cp05116e. PMID: 25608468.
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Phys Chem Chem Phys. 2015 Feb 21;17(7):5314-20. doi: 10.1039/c4cp05116e.

Calculating nuclear magnetic resonance shieldings using systematic molecular fragmentation by annihilation.

Physical chemistry chemical physics : PCCP

David M Reid, Michael A Collins

Affiliations

  1. Research School of Chemistry, The Australian National University, ACT, Australia. [email protected] [email protected].

PMID: 25608468 DOI: 10.1039/c4cp05116e

Abstract

SMFA was used to calculate NMR shieldings in a test set of 15 molecules. Level 4 fragments were found to yield satisfactory results when hydrogen bonding was included in the calculations. The utility of additional long range corrections was also investigated. It was found that with hydrogen bonding already included, ab initio long range corrections were not necessary. Instead, inclusion of the McConnell correction for fragments was found to be sufficient. With these parameters the algorithm produces MADs of 0.046, 0.26, 0.24 and 1.04 ppm for hydrogens, carbons, nitrogens and oxygens respectively.

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