Abstract In this work, molecular modelling, by semi-empirical (PM6) method is employed to study Novichok A-230 and Novichok A-234, in order to verify, by comparison of parameters, what is the reason (or reasons) for such much higher toxicity of novichok in comparison with VX. Taking into account the obtained results, is proposed that a higher polarity, combined with a minor number of conformers implies in a minor amount of possible linkages to acetylcholinesterase, explaining why Novichok A-230 and Novichok A-234 are so morehighly toxic than VX.
Keywords Semi-empirical, Novichok A-230, Novichok A-234, VX.