review on dft and ab initio calculations of scalar coupling constants回顾dft和标量耦合常数的从头开始计算.pdf

Int. J. Mol. Sci. 2003, 4, 64-92 International Journal of Molecular Sciences ISSN 1422-0067 © 2003 by MDPI /ijms/ Review on DFT and ab initio Calculations of Scalar Coupling Constants Ibon Alkorta* and José Elguero Instituto de Química Médica, C.S.I.C., Juan de la Cierva, 3, E-28006 Madrid. E-mail: ibon@iqm.csic.es, URL: http://www.iqm.csic.es/are/main.htm * Authors to whom correspondence should be addressed. Received: 24 May 2002 / Accepted: 17 July 2002 / Published: 25 February 2003 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 nh Waals complexes. It also reports the sources of experimental data on JXY scalar couplings. Keywords: Coupling constants, supermolecules, hydrogen bonds, van der Waals complexes. Introduction We intend to summarize the present knowledge about the ab initio calculations of coupling constants in non bonded systems, also called supermolecules. Bonded means here, covalently bonded, because most supermolecules are formed by fragments linked together by hydrogen bonds (HBs). We will start with a brief summary of the theory of scalar coupling constants followed by the ab initio approach to these magnitudes. Then, the three main sections w