Keto-enol tautomerism in β-ketoesters: CH3C(O)CHXC(O)OY (X = H, Cl; Y = CH3, C2H5). Vibrational analyses, NMR spectra and quantum chemical calculations

2001 ◽  
Vol 32 (5) ◽  
pp. 319-329 ◽  
Author(s):  
M. M. Schiavoni ◽  
H. E. Di Loreto ◽  
A. Hermann ◽  
H.-G. Mack ◽  
S. E. Ulic ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Nmr Spectra

Study of molecular structure, vibrational, electronic and NMR spectra of oncocalyxone A using DFT and quantum chemical calculations

2013 ◽  
Vol 113 ◽  
pp. 367-377 ◽  
Author(s):  
Bhawani Datt Joshi ◽  
Anubha Srivastava ◽  
Sara Braga Honorato ◽  
Poonam Tandon ◽  
Otília Deusdênia Loiola Pessoa ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Nmr Spectra

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 Nitro and aminobenzimidazoles

2018 ◽  
Vol 11 (2) ◽  
pp. 182-188
Author(s):  
Viktor Milata
Keyword(s):  
Solid State ◽  
Nitro Group ◽  
Quantum Chemical Calculations ◽  
Benzene Ring ◽  
Quantum Chemical ◽  
Nmr Spectra ◽  
Uv Spectra ◽  
Amino Group ◽  
Preparation Methods ◽  
Annular Tautomerism

AbstractA summary of the preparation methods of 2 tautomeric and 4N-methylated benzimidazoles with a nitro group on the benzene ring (1–6) and with an amino group in the same positions (7–12) were summarized. Annular tautomerism of the title compounds1–12has been studied using1H,13C and15N NMR spectra in liquid and solid state (CPMAS), UV spectra and 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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