caa a22 4500 60551254X CHVBK 20210128100656.0 cr unu---uuuuu 210128e20150401xx s 000 0 eng 10.1007/s00894-015-2610-8 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2610-8 Sánchez-Márquez Jesús Departamento de Química-Física, Facultad de Ciencias, Universidad de Cádiz, Campus Universitario Río San Pedro, 11510, Cádiz, Puerto Real, Spain aut Reactivity indices for natural bond orbitals: a new methodology [Elektronische Daten] [Jesús Sánchez-Márquez] A new reactivity index has been defined; this parameter is focused on a molecule's natural bond orbitals (NBOs) and derives in a natural way from Fukui functions. NBOs have the advantage of being very localized, allowing the reaction site of an electrophile or nucleophile to be determined within a very precise molecular region. Finally, the indices for a representative set of organic molecules were calculated and their usefulness tested on some protonation reactions. Springer-Verlag Berlin Heidelberg, 2015 Condensed Fukui function nationallicence Natural bond orbital nationallicence Reactivity index nationallicence Journal of Molecular Modeling Springer Berlin Heidelberg 21/4(2015-04-01), 1-11 1610-2940 21:4<1 2015 21 894 https://doi.org/10.1007/s00894-015-2610-8 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2610-8 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Sánchez-Márquez Jesús Departamento de Química-Física, Facultad de Ciencias, Universidad de Cádiz, Campus Universitario Río San Pedro, 11510, Cádiz, Puerto Real, Spain aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/4(2015-04-01), 1-11 1610-2940 21:4<1 2015 21 894