1H NMR Investigation of Paramagnetic Chromium(III) Olefin Polymerization Catalysts:  Experimental Results, Shift Assignment and Prediction by Quantum Chemical Calculations†

2007 ◽  
Vol 26 (18) ◽  
pp. 4402-4412 ◽  
Author(s):  
Pablo Fernández ◽  
Hans Pritzkow ◽  
Jorge J. Carbó ◽  
Peter Hofmann ◽  
Markus Enders
Keyword(s):  
Quantum Chemical Calculations ◽  
1H Nmr ◽  
Quantum Chemical ◽  
Olefin Polymerization ◽  
Experimental Results ◽  
Polymerization Catalysts ◽  
Shift Assignment

Conformational study of blocked pentofuranoses and their 1,5-anhydro derivatives by 1H NMR spectroscopy

1984 ◽  
Vol 49 (1) ◽  
pp. 235-243
Author(s):  
Jaroslav Zajíček ◽  
Miloš Buděšínský ◽  
Jiří Farkaš
Keyword(s):  
Spectral Analysis ◽  
Nmr Spectroscopy ◽  
Quantum Chemical Calculations ◽  
1H Nmr ◽  
Quantum Chemical ◽  
1H Nmr Spectroscopy ◽  
Nmr Spectra ◽  
Conformational Study ◽  
H Nmr

Preferred conformations of the furanose ring and conformer population about the C(5)-C(4) bond in a series of benzoylated pentofuranosyl cyanides have been determined from their 1H NMR spectra. For the 1,5-anhydropentofuranose derivatives the results of the 1H NMR spectral analysis have been compared with the quantum chemical calculations.

scholarly journals Conformation analysis of three germacranolides by the PM3 semi-empirical method

2003 ◽  
Vol 68 (4-5) ◽  
pp. 281-289 ◽  
Author(s):  
Slobodan Milosavljevic ◽  
Ivan Juranic ◽  
Ivana Aljancic ◽  
Vlatka Vajs ◽  
Nina Todorovic
Keyword(s):  
Low Temperature ◽  
Quantum Chemical Calculations ◽  
1H Nmr ◽  
Quantum Chemical ◽  
Nmr Spectra ◽  
Sesquiterpene Lactones ◽  
Empirical Method ◽  
Conformation Analysis ◽  
Karplus Equation ◽  
Semi Empirical

The conformations of the C-6 lactonized germacranolides 1?3 were calculated by applying the PM3 semi-empirical method. The low-temperature 1H-NMR spectra of parthenolide (1) were also measured. The relations between the calculated and the experimentally determined geometries were established using a modified Karplus equation. The applied quantum-chemical calculations proved to be an efficient and easy-to-use tool for the elucidation and prediction of the properties of germacranolide-type sesquiterpene lactones.

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