Results of the first extensive investigation of the nitrogen published work on solvent-induced effects on nitrogen shielding of 1,2,4,5-tetrazine ( I ) are reported. Due attention shieldings is 1,2,4,5-tetrazine: is paid to solvent-induced nitrogen-shielding variations by a variety of solvents. A co
Pyrrole and N-Methylpyrrole as Models for Solvent Polarity and Solute-to-Solvent Hydrogen-Bonding Effects on Nitrogen NMR Shielding
β Scribed by M. Witanowski; W. Sicinska; Z. Grabowski; G.A. Webb
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 434 KB
- Volume
- 104
- Category
- Article
- ISSN
- 1064-1858
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Solvent effects on the nitrogen shieldings of N,N-dimethylacetamidine (1) were found to be extremely large for the imino group (about 120 ppm) and for the amino moiety (about 50 ppm). A detailed analysis of the solvent-induced variations revealed contributions from three large interactions. These ar
## Abstract Density functional theory combined with the polarizable continuum model (PCM) and continuous set of gauge transformations method is applied to investigate the effects of solvent polarity on the nitrogen NMR shieldings of __N__, __N__βdimethylacetamidine. Hydrogen bonding effects on shie
High-precision nitrogen NMR shieldings, bulk susceptibility corrected, are reported for the N-methyl derivatives of the two existing isomeric tetrazoles (I, II) in a variety of solvents which represent a wide range of solvent properties from the point of view of polarity as well as hydrogen bond don