𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Predicting the 1H and 13C NMR spectra of paramagnetic Ru(III) complexes by DFT

✍ Scribed by Federico Rastrelli; Alessandro Bagno

Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
339 KB
Volume
48
Category
Article
ISSN
0749-1581

No coin nor oath required. For personal study only.

✦ Synopsis

Nuclear shieldings, including the Fermi-contact and pseudocontact terms, have been calculated with density functional theory (DFT) (nonrelativistic and relativistic) methods in several Ru(III) complexes, thereby predicting 1 H and 13 C paramagnetic shifts. A fair agreement with experimental values is observed. Structural, magnetic and dynamic parameters have also been input to the Solomon-Bloembergen equation in order to predict signal lineshapes. It is shown that DFT-predicted paramagnetic shifts can greatly aid in obtaining and understanding NMR spectra of paramagnetic Ru(III) complexes.

📜 SIMILAR VOLUMES

1H and 13C NMR study of paramagnetic chi
1H and 13C NMR study of paramagnetic chiral macrocyclic lanthanide complexes
✍ Jerzy Lisowski 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 129 KB 👁 2 views

The chiral macrocyclic complexes obtained in a template condensation of (R,R)-1,2-diaminocyclohexane and 2,6-diformylpyridine, Ln \ La(III), Ce(III), Eu(III) and Yb(III), were studied by 1H [LnL](NO 3 ) 3 , and 13C NMR spectroscopy. The signal assignment was based on COSY, NOESY and HMQC measurement

15N, 13C and 1H NMR spectra of the 2:1 c
15N, 13C and 1H NMR spectra of the 2:1 cobalt(III) complexes of some azo dyes
✍ Antonín Lyčka; Josef Jirman; Aleš Cee 📂 Article 📅 1990 🏛 John Wiley and Sons 🌐 English ⚖ 459 KB

## Abstract The ^15^N, ^13^C and ^1^H NMR spectra of 2:1 cobalt(III) complexes of azo dyes and their ^15^N isotopomers, derived from substituted 2‐hydroxyaniline azo coupling products with acetoacetanilide, were measured. It was found that, in contrast to precursors existing fully in their hydrazon

Assignment of the 13C NMR spectrum of an
Assignment of the 13C NMR spectrum of anisomycin and the 1H and 13C NMR spectra of deacetylanisomycin
✍ J. W. LeFevre; S. E. Maier; W. Deng 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 260 KB

## Abstract The ^13^C NMR spectrum of anisomycin and the ^1^H and ^13^C NMR spectra of deacetylanisomycin were assigned using one‐ and two‐dimensional NMR analysis. The techniques included INEPT, ^1^H^13^C HETCORR and ^1^H‐^1^H COSY spectroscopy.

13C- and 1H-NMR. Spectra of ortho-benzoq
13C- and 1H-NMR. Spectra of ortho-benzoquinones. On the assignment problem in 13C spectra
✍ R. Hollenstein; Wolfgang Von Philipsborn 📂 Article 📅 1973 🏛 John Wiley and Sons 🌐 German ⚖ 167 KB 👁 1 views

## Abstract ^13^C‐ and ^1^H‐NMR. spectra of __ortho__‐benzoquinone **1** and its methyl derivatives have been analysed. By means of heteronuclear double resonance experiments it is shown that assignments given in the literature for the olefinic carbon resonances of **1** and of a series of substitu

Predicting the NMR spectra of nucleotide
Predicting the NMR spectra of nucleotides by DFT calculations: cyclic uridine monophosphate
✍ Alessandro Bagno; Federico Rastrelli; Giacomo Saielli 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 382 KB

## Abstract We present an experimental and quantum chemical NMR study of the mononucleotide cyclic uridine monophosphate in water. Spectral parameters (^1^H and ^13^C chemical shifts and ^1^H^1^H, ^13^C^1^H, ^31^P^13^C and ^31^P^1^H spin‐spin coupling constants) have been carefully obtained exp