Precisely predicting the ¹H and ¹³C NMR chemical shifts in new types of nerve agents and building spectra database.

ABSTRACT: Following the recent terrorist attacks using Novichok agents and the subsequent decomposition operations, understanding the chemical structures of nerve agents has become important. To mitigate the ever-evolving threat of new variants, the Organization for the Prohibition of Chemical Weapons has updated the list of Schedule 1 substances defined by the Chemical Weapons Convention. However, owing to the several possible structures for each listed substance, obtaining an exhaustive dataset is almost impossible. Therefore, we propose a nuclear magnetic resonance-based prediction method for ¹H and ¹³C NMR chemical shifts of Novichok agents based on conformational and density functional study calculations. Four organophosphorus compounds and five G- and V-type nerve agents

SUBMITTER: Jeong K 

PROVIDER: S-EPMC9700684 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature