103Rh NMR Chemical Shifts in Organometallic Complexes: A Combined Experimental and Density Functional Study
Identifieur interne : 006A80 ( Main/Exploration ); précédent : 006A79; suivant : 006A81103Rh NMR Chemical Shifts in Organometallic Complexes: A Combined Experimental and Density Functional Study
Auteurs : Laura Orian [Italie] ; Annalisa Bisello [Italie] ; Saverio Santi [Italie] ; Alberto Ceccon [Italie] ; Giacomo Saielli [Italie]Source :
- Chemistry – A European Journal [ 0947-6539 ] ; 2004-08-20.
English descriptors
Abstract
Experimental 103Rh NMR chemical shifts of mono‐ and binuclear rhodium(I) complexes containing s‐ or as‐hydroindacenide and indacenediide bridging ligands with different ancillary ligands (1,5‐cyclooctadiene, ethylene, carbonyl) are presented. A protocol, based on density functional theory calculations, was established to determine 103Rh NMR shielding constants in order to rationalise the effects of electronic and structural variations on the spectroscopic signal, and to gain insight into the efficiency of this computational method when applied to organometallic systems. Scalar and spin–orbit relativistic effects based on the ZORA (zeroth order regular approximation) level have been taken into account and discussed. A good agreement was found for model compounds over a wide range of chemical shifts of rhodium (≈10 000 ppm). This allowed us to discuss the experimental and calculated δ(103Rh) in larger complexes and to relate it to their electronic structure.
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DOI: 10.1002/chem.200305671
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unit="issue">16</biblScope><biblScope unit="page" from="4029">4029</biblScope><biblScope unit="page" to="4040">4040</biblScope></imprint><idno type="ISSN">0947-6539</idno></series><idno type="istex">16888EE128CD8D44C334A6644DC41144D893E6C7</idno><idno type="DOI">10.1002/chem.200305671</idno><idno type="ArticleID">CHEM200305671</idno></biblStruct></sourceDesc><seriesStmt><idno type="ISSN">0947-6539</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>NMR spectroscopy</term><term>bridging ligands</term><term>density functional calculations</term><term>rhodium</term></keywords></textClass><langUsage><language ident="en">en</language></langUsage></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Experimental 103Rh NMR chemical shifts of mono‐ and binuclear rhodium(I) complexes containing s‐ or as‐hydroindacenide and indacenediide bridging ligands with different ancillary ligands (1,5‐cyclooctadiene, ethylene, carbonyl) are presented. A protocol, based on density functional theory calculations, was established to determine 103Rh NMR shielding constants in order to rationalise the effects of electronic and structural variations on the spectroscopic signal, and to gain insight into the efficiency of this computational method when applied to organometallic systems. Scalar and spin–orbit relativistic effects based on the ZORA (zeroth order regular approximation) level have been taken into account and discussed. A good agreement was found for model compounds over a wide range of chemical shifts of rhodium (≈10 000 ppm). This allowed us to discuss the experimental and calculated δ(103Rh) in larger complexes and to relate it to their electronic structure.</div></front></TEI><affiliations><list><country><li>Italie</li></country><region><li>Vénétie</li></region><settlement><li>Padoue</li></settlement><orgName><li>Université de Padoue</li></orgName></list><tree><country name="Italie"><region name="Vénétie"><name sortKey="Orian, Laura" sort="Orian, Laura" uniqKey="Orian L" first="Laura" last="Orian">Laura Orian</name></region><name sortKey="Bisello, Annalisa" sort="Bisello, Annalisa" uniqKey="Bisello A" first="Annalisa" last="Bisello">Annalisa Bisello</name><name sortKey="Ceccon, Alberto" sort="Ceccon, Alberto" uniqKey="Ceccon A" first="Alberto" last="Ceccon">Alberto Ceccon</name><name sortKey="Ceccon, Alberto" sort="Ceccon, Alberto" uniqKey="Ceccon A" first="Alberto" last="Ceccon">Alberto Ceccon</name><name sortKey="Saielli, Giacomo" sort="Saielli, Giacomo" uniqKey="Saielli G" first="Giacomo" last="Saielli">Giacomo Saielli</name><name sortKey="Santi, Saverio" sort="Santi, Saverio" uniqKey="Santi S" first="Saverio" last="Santi">Saverio Santi</name><name sortKey="Santi, Saverio" sort="Santi, Saverio" uniqKey="Santi S" first="Saverio" last="Santi">Saverio Santi</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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