Reactivity indices for natural bond orbitals: a new methodology
| LEADER | caa a22 4500 | ||
|---|---|---|---|
| 001 | 60551254X | ||
| 003 | CHVBK | ||
| 005 | 20210128100656.0 | ||
| 007 | cr unu---uuuuu | ||
| 008 | 210128e20150401xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00894-015-2610-8 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2610-8 | ||
| 100 | 1 | |a Sánchez-Márquez |D Jesús |u Departamento de Química-Física, Facultad de Ciencias, Universidad de Cádiz, Campus Universitario Río San Pedro, 11510, Cádiz, Puerto Real, Spain |4 aut | |
| 245 | 1 | 0 | |a Reactivity indices for natural bond orbitals: a new methodology |h [Elektronische Daten] |c [Jesús Sánchez-Márquez] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Condensed Fukui function |2 nationallicence | |
| 690 | 7 | |a Natural bond orbital |2 nationallicence | |
| 690 | 7 | |a Reactivity index |2 nationallicence | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/4(2015-04-01), 1-11 |x 1610-2940 |q 21:4<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2610-8 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2610-8 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 100 |E 1- |a Sánchez-Márquez |D Jesús |u Departamento de Química-Física, Facultad de Ciencias, Universidad de Cádiz, Campus Universitario Río San Pedro, 11510, Cádiz, Puerto Real, Spain |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/4(2015-04-01), 1-11 |x 1610-2940 |q 21:4<1 |1 2015 |2 21 |o 894 | ||