Error bounds on goodness of fit indicators in vibrational circular dichroism spectroscopy

The bootstrap method has been applied to estimate error bounds on five goodness-of-fit indicators in vibrational spectroscopy. The use of these indicators has been first tested on the known vibrational circular dichroism spectrum of 3-chloro-1-butyne, and then it has been adopted for the assignment of the absolute configuration of 3-methyl-3-nitromethyl-isoindolinone. The (+) stereoisomer turns out to have the (S) configuration.

Jaar van publicatie:2020

Trefwoorden:A1 Journal article

BOF-keylabel:ja

BOF-publication weight:1

CSS-citation score:1

Auteurs:International

Authors from:Higher Education

Toegankelijkheid:Open