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

Ibon Alkorta* email and José Elguero
Instituto de Química Médica, C.S.I.C., Juan de la Cierva, 3, E-28006 Madrid, Spain
* Author to whom correspondence should be addressed.
Received: 24 May 2002 / Accepted: 17 July 2002 / Published: 25 February 2003
(This article belongs to the Special Issue Nuclear Magnetic Resonance Spin-Spin Coupling Constants - Calculations and Measurements - Part I)
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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

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MDPI and ACS Style

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

AMA Style

Alkorta I, Elguero J. Review on DFT and ab initio Calculations of Scalar Coupling Constants. International Journal of Molecular Sciences. 2003; 4(3):64-92.

Chicago/Turabian Style

Alkorta, Ibon; Elguero, José. 2003. "Review on DFT and ab initio Calculations of Scalar Coupling Constants." Int. J. Mol. Sci. 4, no. 3: 64-92.

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