A theoretical and LIS/NMR investigation of the conformations of substituted benzamides. PMID 26352197 DOI: 10.1039/C5Cp04061BĪbraham RJ, Aboitiz N, Filippi M, Genesio E, Piaggio P, Sancassan F. Physical Chemistry Chemical Physics : Pccp. Is there an intramolecular hydrogen bond in 2-halophenols? A theoretical and spectroscopic investigation. Correction: Is there an intramolecular hydrogen bond in 2-halophenols? A theoretical and spectroscopic investigation. Nucleosides, Nucleotides & Nucleic Acids. Tautomerism in 8-Nitroguanosine Studied by NMR and Theoretical Calculations. PMID 27230607 DOI: 10.1039/C6Cp01975Gīarbosa TM, Rittner R, Alexander K, Cosstick R, Abraham RJ. A re-investigation of (4)JFF and (5)JFF nuclear spin-spin couplings in substituted benzenes, a novel conformational tool. A simple and facile NMR method for the determination of hydrogen bonding by amide N–H protons in protein models and other compounds New Journal of Chemistry. A molecular mechanics and ab initio prediction of the (1) H chemical shifts of pinanes. A theoretical and NMR lanthanide induced shift (LIS) investigation of the conformations of lactams.
DOI: 10.1039/C8Nj00312BĪbraham RJ, Filippi M, Petrillo G, Piaggio P, Vladiskovic C, Sancassan F. A convenient and accurate method for predicting 13C chemical shifts in organic molecules New Journal of Chemistry. The use of chemical shift calculations in the conformational analysis of substituted benzenes New Journal of Chemistry. The use of MM/QM calculations of C and N chemical shifts in the conformational analysis of alkyl substituted anilines. The assessment of intramolecular hydrogen bonding in ortho-substituted anilines by an NMR method Journal of Molecular Liquids. Abraham MH, Abraham RJ, Aghamohammadi A, Afarinkia K, Liu X.
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