PeriRxn, a Tool for Assessing Pericyclicity through Nucleus-Independent Chemical Shifts and Normalized Multicenter Bond Orders.

Authors

William DeSnoo, Dean J Tantillo

Published in

The Journal of organic chemistry. Jul 13, 2025. Epub Jul 13, 2025.

Abstract

Analyses of nucleus-independent chemical shifts (NICS) and normalized multicentered bond orders (nMCBO) along reaction coordinates were used to quantify the degree of cyclic delocalization occurring during various reactions as a criterion for determining whether reactions are pericyclic. The magnitude of the z-sampled average NICS, $\overline{{\mathrm{NICS}}_{zz}}$, and nMCBO near the transition structure were found to be good indicators of pericyclicity, but the topology of $\overline{{\mathrm{NICS}}_{zz}}$ along the intrinsic reaction coordinate proved to be more informative.

PMID:
40652384
Bibliographic data and abstract were imported from PubMed on 13 Jul 2025.

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