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Special Issue on Nuclear Magnetic Resonance Spin–Spin Coupling Constants — Calculations and Measurements
Int. J. Mol. Sci. 2003, 4(3), 64-92; doi:10.3390/i4030064
Article

Review on DFT and ab initio Calculations of Scalar Coupling Constants

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Received: 24 May 2002 / Accepted: 17 July 2002 / Published: 25 February 2003
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Abstract

The present review summarizes the information available on the ab initio calculations of spin-spin nuclear coupling constants through hydrogen bonds or in van der Waals complexes. It also reports the sources of experimental data on nhJXY scalar couplings.
Keywords: Coupling constants; supermolecules; hydrogen bonds; van der Waals complexes Coupling constants; supermolecules; hydrogen bonds; van der Waals complexes
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Alkorta, I.; Elguero, J. Review on DFT and ab initio Calculations of Scalar Coupling Constants. Int. J. Mol. Sci. 2003, 4, 64-92.

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Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert