A structural, DFT and experimental investigation of the ring stability and ring-opening polymerization behaviour of cyclic thionylphosphazenes in the presence of Lewis acid catalysts

Carafa, Rachele N.; Halnan, Kristy V.; Wylie, R. Stephen; Foucher, Daniel A.; Lough, Alan J.; Manners, Ian; McWilliams, Andrew R.

doi:10.1016/j.polymer.2021.124196

Cited by 5 publications

(1 citation statement)

References 30 publications

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“…Experimental investigation on ring stability and ring-opening polymerization behavior of cyclic thionylphosphazenes in the presence of Lewis acid catalysts was supported by DFT calculations and NMR parameters were derived from the corresponding GIAO calculations. 61 4-Phenylamino-3-penten-2-one and several derivatives 62 were synthesized and characterized experimentally. Subsequent DFT calculations enabled prediction of nuclear shieldings using the GIAO approach.…”

Section: Dft Studies Of Nuclear Shieldingmentioning

confidence: 99%

Nuclear Magnetic Resonance

米本理¹

2022

Nuclear Magnetic Resonance

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The selected research papers on theoretical aspects of nuclear magnetic shielding published from 1 January to 31 December 2021 are shortly reviewed in this chapter. Among the reported studies are mainly density functional theory (DFT) predictions of nuclear shielding for free molecules, as well as in solution, modeled by the polarizable continuum model (PCM). The calculations for solids are getting more common in the reviewed period of time. Due to their relatively high computational price, the number of ab initio and highlevel calculated nuclear shieldings is significantly lower. In several reports the theoretical results are additionally improved by inclusion of zero-point vibration and temperature correction (ZPVC and TC), As before, most calculations have been performed using the non-relativistic approach.

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Section: Dft Studies Of Nuclear Shieldingmentioning

confidence: 99%