1,3,5-Triaza-7-Phosphaadamantane (PTA) as a 31P NMR Probe for Organometallic Transition Metal Complexes in Solution.
Molecules
; 26(5)2021 Mar 04.
Article
en En
| MEDLINE
| ID: mdl-33806666
ABSTRACT
Due to the rigid structure of 1,3,5-triaza-7-phosphaadamantane (PTA), its 31P chemical shift solely depends on non-covalent interactions in which the molecule is involved. The maximum range of change caused by the most common of these, hydrogen bonding, is only 6 ppm, because the active site is one of the PTA nitrogen atoms. In contrast, when the PTA phosphorus atom is coordinated to a metal, the range of change exceeds 100 ppm. This feature can be used to support or reject specific structural models of organometallic transition metal complexes in solution by comparing the experimental and Density Functional Theory (DFT) calculated values of this 31P chemical shift. This approach has been tested on a variety of the metals of groups 8-12 and molecular structures. General recommendations for appropriate basis sets are reported.
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Banco de datos:
MEDLINE
Asunto principal:
Compuestos Organometálicos
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Compuestos Organofosforados
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Fósforo
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Adamantano
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Espectroscopía de Resonancia Magnética
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Sondas Moleculares
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Elementos de Transición
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Complejos de Coordinación
Idioma:
En
Año:
2021
Tipo del documento:
Article