The role of induced current density in Steroelectronic effects : Perlin effect
© 2015 Wiley Periodicals, Inc.
| Publié dans: | Journal of computational chemistry. - 1984. - 36(2015), 21 vom: 05. Aug., Seite 1573-8 |
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| Auteur principal: | |
| Autres auteurs: | , , |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2015
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article Perlin effect current density nuclear magnetic shielding quantum chemical topology stereoelectronic effect |
| Résumé: | © 2015 Wiley Periodicals, Inc. The normal and reverse Perlin effect is usually explained by the redistribution of electron density produced by hyperconjugative mechanisms, which increases the electron population within axial or equatorial proton in normal or reverse effect, respectively. Here an alternative explanation for the Perlin effect is presented on the basis of the topology of the induced current density, which directly determines the nuclear magnetic shielding. Current densities around the C-H bond critical point and intra-atomic and interatomic contributions to the magnetic shielding explain the observed Perlin effect. The balance between intra-atomic and interatomic contributions determines the difference in the total atomic shielding. Normal Perlin effect is dominated by intra-atomic part, whereas reverse effect is dominated by interatomic contribution |
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| Description: | Date Completed 21.09.2015 Date Revised 16.07.2015 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.23965 |