Nucleophilicity Index Based on Atomic Natural Orbitals
A simple method of evaluating a semilocal (regional) nucleophilicity is introduced. The concept involves use of the natural orbitals for atomic populations to identify the most “reactive population” of electrons on particular atom in molecule. The results of test calculations considering the regiose...
Saved in:
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Wiley
2013-01-01
|
| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2013/684134 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1841524652005916672 |
|---|---|
| author | Dariusz W. Szczepanik Janusz Mrozek |
| author_facet | Dariusz W. Szczepanik Janusz Mrozek |
| author_sort | Dariusz W. Szczepanik |
| collection | DOAJ |
| description | A simple method of evaluating a semilocal (regional) nucleophilicity is introduced. The concept involves use of the natural orbitals for atomic populations to identify the most “reactive population” of electrons on particular atom in molecule. The results of test calculations considering the regioselectivity problem in electrophilic aromatic substitution to the benzene derivatives are presented and briefly discussed. |
| format | Article |
| id | doaj-art-a2cf9d9c72b14335a0abc1074e74621c |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2013-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-a2cf9d9c72b14335a0abc1074e74621c2025-02-03T05:47:41ZengWileyJournal of Chemistry2090-90632090-90712013-01-01201310.1155/2013/684134684134Nucleophilicity Index Based on Atomic Natural OrbitalsDariusz W. Szczepanik0Janusz Mrozek1Department of Computational Methods in Chemistry, Faculty of Chemistry, Jagiellonian University, St. Ingardena 3, 30-060 Cracow, PolandDepartment of Computational Methods in Chemistry, Faculty of Chemistry, Jagiellonian University, St. Ingardena 3, 30-060 Cracow, PolandA simple method of evaluating a semilocal (regional) nucleophilicity is introduced. The concept involves use of the natural orbitals for atomic populations to identify the most “reactive population” of electrons on particular atom in molecule. The results of test calculations considering the regioselectivity problem in electrophilic aromatic substitution to the benzene derivatives are presented and briefly discussed.http://dx.doi.org/10.1155/2013/684134 |
| spellingShingle | Dariusz W. Szczepanik Janusz Mrozek Nucleophilicity Index Based on Atomic Natural Orbitals Journal of Chemistry |
| title | Nucleophilicity Index Based on Atomic Natural Orbitals |
| title_full | Nucleophilicity Index Based on Atomic Natural Orbitals |
| title_fullStr | Nucleophilicity Index Based on Atomic Natural Orbitals |
| title_full_unstemmed | Nucleophilicity Index Based on Atomic Natural Orbitals |
| title_short | Nucleophilicity Index Based on Atomic Natural Orbitals |
| title_sort | nucleophilicity index based on atomic natural orbitals |
| url | http://dx.doi.org/10.1155/2013/684134 |
| work_keys_str_mv | AT dariuszwszczepanik nucleophilicityindexbasedonatomicnaturalorbitals AT januszmrozek nucleophilicityindexbasedonatomicnaturalorbitals |