ChemInform Abstract: A Convenient Preparation of Pivalaldehyde: Some Remarks on the Bouveault Synthesis.

Abstract

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A Benefit of Using the IDSCRF- over UFF-Radii Cavities and Why Joint Correlations of NMR Chemical Shifts Can Be Advantageous: Condensed Pyridines as an IEF-PCM/GIAO/DFT Case Study

“…Indeed, the factor m H > 1 could be chosen so as to make the resulting range of 1 H chemical shifts (after multiplication) more comparable to that of 13 C. Such a joint treatment seems to be especially desirable for the systems exhibiting a small number of NMR signals reflecting their high molecular symmetry of various origin. 31,32 Furthermore, there are some reports in the literature showing higher reliability of δ H 's over δ C 's 33,34 or even that δ C 's are not useful for structure assignments (in contrast to related δ H data). 35 In our recent works 36,37 on flash vacuum thermolysis of substituted N-tert-butylimines 1α-1γ, a problem of unequivocal identification of some of the products 2−10 by using traditional NMR data-based methods was encountered.…”

“…The GIAO 4,5 calculations of σ K 's were carried out with Gaussian 09 at the IEF-PCM(radii,CHCl 3 )/mPW1PW91/6-311+G-(2d,p) 3,8,9,73 level for the IEF-PCM(radii,CHCl 3 )/B3LYP/6-31+G(d,p) structures. Our approach 24,31,32,74 is similar to that employed by the Tantillo group, 3,8,9 but these authors used the gas-phase instead of solution-phase optimized geometries of the solutes and another solvent continuum model, respectively, in the first and second steps of the protocol. According to the classical direct TMS-based procedure, 1−7 the chemical shift, δ K , of a given NMR-active nucleus K in each molecule is defined as…”