A theoretical investigation of the conformational aspects of aminophenols and of their complexation with BF2+ and ZnCl2
Identifieur interne : 000B67 ( Main/Exploration ); précédent : 000B66; suivant : 000B68A theoretical investigation of the conformational aspects of aminophenols and of their complexation with BF2+ and ZnCl2
Auteurs : R. Ghailane [Maroc] ; K. Marakchi [Maroc] ; N. Komiha [Maroc] ; O. K Kabbaj [Maroc] ; M. Chraibi [Maroc] ; N. Habbadi [Maroc] ; M. Dartiguenave [France]Source :
- Journal of Molecular Structure: THEOCHEM [ 0166-1280 ] ; 2000.
English descriptors
- KwdEn :
Abstract
The ground-state conformations of 2-dialkylaminomethylphenol and 2-dialkylaminomethyl-4-methylphenol bearing two different coordination sites were analyzed by means of the semi-empirical AM1 method. Complexation of these ligands was investigated theoretically as boron and zinc complexes. Prevision of the possible bonding between the aminophenol ligands and the BF2+ fragment was made using the frontier orbital concept. This concept was successfully extended to the prediction of the bonding with ZnCl2, showing theoretically that, in these cases, boron complexes can be safely used for modeling zinc complexes. The calculated ligand reactivity and the complex stability were in agreement with experimental results.
Url:
DOI: 10.1016/S0166-1280(00)00445-0
Affiliations:
- France, Maroc
- Midi-Pyrénées, Occitanie (région administrative), Rabat-Salé-Kénitra
- Rabat, Toulouse
- Université Toulouse III - Paul Sabatier
Links toward previous steps (curation, corpus...)
- to stream Istex, to step Corpus: 001404
- to stream Istex, to step Curation: 000F07
- to stream Istex, to step Checkpoint: 000598
- to stream Main, to step Merge: 000B96
- to stream Main, to step Curation: 000B67
Le document en format XML
<record><TEI wicri:istexFullTextTei="biblStruct"><teiHeader><fileDesc><titleStmt><title xml:lang="en">A theoretical investigation of the conformational aspects of aminophenols and of their complexation with BF2+ and ZnCl2</title><author><name sortKey="Ghailane, R" sort="Ghailane, R" uniqKey="Ghailane R" first="R" last="Ghailane">R. Ghailane</name></author><author><name sortKey="Marakchi, K" sort="Marakchi, K" uniqKey="Marakchi K" first="K" last="Marakchi">K. Marakchi</name></author><author><name sortKey="Komiha, N" sort="Komiha, N" uniqKey="Komiha N" first="N" last="Komiha">N. Komiha</name></author><author><name sortKey="Kabbaj, O K" sort="Kabbaj, O K" uniqKey="Kabbaj O" first="O. K" last="Kabbaj">O. K Kabbaj</name></author><author><name sortKey="Chraibi, M" sort="Chraibi, M" uniqKey="Chraibi M" first="M" last="Chraibi">M. Chraibi</name></author><author><name sortKey="Habbadi, N" sort="Habbadi, N" uniqKey="Habbadi N" first="N" last="Habbadi">N. Habbadi</name></author><author><name sortKey="Dartiguenave, M" sort="Dartiguenave, M" uniqKey="Dartiguenave M" first="M" last="Dartiguenave">M. Dartiguenave</name></author></titleStmt><publicationStmt><idno type="wicri:source">ISTEX</idno><idno type="RBID">ISTEX:17FDA372C8A0D10971649CEE72600D21B4E9537D</idno><date when="2000" year="2000">2000</date><idno type="doi">10.1016/S0166-1280(00)00445-0</idno><idno type="url">https://api.istex.fr/document/17FDA372C8A0D10971649CEE72600D21B4E9537D/fulltext/pdf</idno><idno type="wicri:Area/Istex/Corpus">001404</idno><idno type="wicri:explorRef" wicri:stream="Istex" wicri:step="Corpus" wicri:corpus="ISTEX">001404</idno><idno type="wicri:Area/Istex/Curation">000F07</idno><idno type="wicri:Area/Istex/Checkpoint">000598</idno><idno type="wicri:explorRef" wicri:stream="Istex" wicri:step="Checkpoint">000598</idno><idno type="wicri:doubleKey">0166-1280:2000:Ghailane R:a:theoretical:investigation</idno><idno type="wicri:Area/Main/Merge">000B96</idno><idno type="wicri:Area/Main/Curation">000B67</idno><idno type="wicri:Area/Main/Exploration">000B67</idno></publicationStmt><sourceDesc><biblStruct><analytic><title level="a" type="main" xml:lang="en">A theoretical investigation of the conformational aspects of aminophenols and of their complexation with BF2+ and ZnCl2</title><author><name sortKey="Ghailane, R" sort="Ghailane, R" uniqKey="Ghailane R" first="R" last="Ghailane">R. Ghailane</name><affiliation wicri:level="3"><country xml:lang="fr">Maroc</country><wicri:regionArea>Laboratoire de Chimie Théorique, Université Mohamed V, Faculté des Sciences, Rabat</wicri:regionArea><placeName><settlement type="city">Rabat</settlement><region nuts="2">Rabat-Salé-Kénitra</region></placeName></affiliation></author><author><name sortKey="Marakchi, K" sort="Marakchi, K" uniqKey="Marakchi K" first="K" last="Marakchi">K. Marakchi</name><affiliation wicri:level="3"><country xml:lang="fr">Maroc</country><wicri:regionArea>Laboratoire de Chimie Théorique, Université Mohamed V, Faculté des Sciences, Rabat</wicri:regionArea><placeName><settlement type="city">Rabat</settlement><region nuts="2">Rabat-Salé-Kénitra</region></placeName></affiliation></author><author><name sortKey="Komiha, N" sort="Komiha, N" uniqKey="Komiha N" first="N" last="Komiha">N. Komiha</name><affiliation wicri:level="3"><country xml:lang="fr">Maroc</country><wicri:regionArea>Laboratoire de Chimie Théorique, Université Mohamed V, Faculté des Sciences, Rabat</wicri:regionArea><placeName><settlement type="city">Rabat</settlement><region nuts="2">Rabat-Salé-Kénitra</region></placeName></affiliation></author><author><name sortKey="Kabbaj, O K" sort="Kabbaj, O K" uniqKey="Kabbaj O" first="O. K" last="Kabbaj">O. K Kabbaj</name><affiliation wicri:level="3"><country xml:lang="fr">Maroc</country><wicri:regionArea>Laboratoire de Chimie Théorique, Université Mohamed V, Faculté des Sciences, Rabat</wicri:regionArea><placeName><settlement type="city">Rabat</settlement><region nuts="2">Rabat-Salé-Kénitra</region></placeName></affiliation></author><author><name sortKey="Chraibi, M" sort="Chraibi, M" uniqKey="Chraibi M" first="M" last="Chraibi">M. Chraibi</name><affiliation wicri:level="3"><country xml:lang="fr">Maroc</country><wicri:regionArea>Laboratoire de Chimie Théorique, Université Mohamed V, Faculté des Sciences, Rabat</wicri:regionArea><placeName><settlement type="city">Rabat</settlement><region nuts="2">Rabat-Salé-Kénitra</region></placeName></affiliation></author><author><name sortKey="Habbadi, N" sort="Habbadi, N" uniqKey="Habbadi N" first="N" last="Habbadi">N. Habbadi</name><affiliation wicri:level="1"><country xml:lang="fr">Maroc</country><wicri:regionArea>Laboratoire de Chimie Organique et d'Agrochimie, Université Ibn Tofail, Faculté des Sciences, Kénitra</wicri:regionArea><wicri:noRegion>Kénitra</wicri:noRegion></affiliation></author><author><name sortKey="Dartiguenave, M" sort="Dartiguenave, M" uniqKey="Dartiguenave M" first="M" last="Dartiguenave">M. Dartiguenave</name><affiliation wicri:level="1"><country wicri:rule="url">France</country></affiliation><affiliation wicri:level="4"><country xml:lang="fr">France</country><wicri:regionArea>Laboratoire de Chimie Inorganique, Université Paul Sabatier, 118 route de Narbonne, 31062 Toulouse</wicri:regionArea><placeName><region type="region" nuts="2">Occitanie (région administrative)</region><region type="old region" nuts="2">Midi-Pyrénées</region><settlement type="city">Toulouse</settlement></placeName><orgName type="university">Université Toulouse III - Paul Sabatier</orgName></affiliation></author></analytic><monogr></monogr><series><title level="j">Journal of Molecular Structure: THEOCHEM</title><title level="j" type="abbrev">THEOCH</title><idno type="ISSN">0166-1280</idno><imprint><publisher>ELSEVIER</publisher><date type="published" when="2000">2000</date><biblScope unit="volume">531</biblScope><biblScope unit="issue">1–3</biblScope><biblScope unit="page" from="223">223</biblScope><biblScope unit="page" to="239">239</biblScope></imprint><idno type="ISSN">0166-1280</idno></series></biblStruct></sourceDesc><seriesStmt><idno type="ISSN">0166-1280</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>AM1 calculations</term><term>Aminophenol ligands</term><term>Boron complexes</term><term>Conformational studies</term><term>Frontier orbital</term><term>Orbital analysis</term><term>Zinc complexes</term></keywords></textClass><langUsage><language ident="en">en</language></langUsage></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">The ground-state conformations of 2-dialkylaminomethylphenol and 2-dialkylaminomethyl-4-methylphenol bearing two different coordination sites were analyzed by means of the semi-empirical AM1 method. Complexation of these ligands was investigated theoretically as boron and zinc complexes. Prevision of the possible bonding between the aminophenol ligands and the BF2+ fragment was made using the frontier orbital concept. This concept was successfully extended to the prediction of the bonding with ZnCl2, showing theoretically that, in these cases, boron complexes can be safely used for modeling zinc complexes. The calculated ligand reactivity and the complex stability were in agreement with experimental results.</div></front></TEI><affiliations><list><country><li>France</li><li>Maroc</li></country><region><li>Midi-Pyrénées</li><li>Occitanie (région administrative)</li><li>Rabat-Salé-Kénitra</li></region><settlement><li>Rabat</li><li>Toulouse</li></settlement><orgName><li>Université Toulouse III - Paul Sabatier</li></orgName></list><tree><country name="Maroc"><region name="Rabat-Salé-Kénitra"><name sortKey="Ghailane, R" sort="Ghailane, R" uniqKey="Ghailane R" first="R" last="Ghailane">R. Ghailane</name></region><name sortKey="Chraibi, M" sort="Chraibi, M" uniqKey="Chraibi M" first="M" last="Chraibi">M. Chraibi</name><name sortKey="Habbadi, N" sort="Habbadi, N" uniqKey="Habbadi N" first="N" last="Habbadi">N. Habbadi</name><name sortKey="Kabbaj, O K" sort="Kabbaj, O K" uniqKey="Kabbaj O" first="O. K" last="Kabbaj">O. K Kabbaj</name><name sortKey="Komiha, N" sort="Komiha, N" uniqKey="Komiha N" first="N" last="Komiha">N. Komiha</name><name sortKey="Marakchi, K" sort="Marakchi, K" uniqKey="Marakchi K" first="K" last="Marakchi">K. Marakchi</name></country><country name="France"><noRegion><name sortKey="Dartiguenave, M" sort="Dartiguenave, M" uniqKey="Dartiguenave M" first="M" last="Dartiguenave">M. Dartiguenave</name></noRegion><name sortKey="Dartiguenave, M" sort="Dartiguenave, M" uniqKey="Dartiguenave M" first="M" last="Dartiguenave">M. Dartiguenave</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
EXPLOR_STEP=$WICRI_ROOT/Wicri/Terre/explor/NickelMaghrebV1/Data/Main/Exploration
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 000B67 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/Main/Exploration/biblio.hfd -nk 000B67 | SxmlIndent | more
Pour mettre un lien sur cette page dans le réseau Wicri
{{Explor lien
|wiki= Wicri/Terre
|area= NickelMaghrebV1
|flux= Main
|étape= Exploration
|type= RBID
|clé= ISTEX:17FDA372C8A0D10971649CEE72600D21B4E9537D
|texte= A theoretical investigation of the conformational aspects of aminophenols and of their complexation with BF2+ and ZnCl2
}}
| This area was generated with Dilib version V0.6.27. |  |