This work was carried out in collaboration between all authors. Author VAB set a target, wrote the abstract and the conclusion, wrote the protocol and participated in the discussions. Author DSA processed and analyzed the results, carried out the graphic design. Author AAP performed quantum chemical calculation of penicillin. Author LML performed the editing and proofreading of the manuscript, an English translation and designed references. Author AIR wrote the following parts:Introduction, materials and methods, experiment, results and discussion. Author NAR wrote the second part of the introduction and participated in the discussions on this part.

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The ab initio 3.21G method was used to study the initiation mechanism of 2-methylpentene-1 under the action of a complex catalyst AlClCH - HO in heptane of stoichiometric composition 1:1:1:1. The energetics of this reaction is estimated, the values of its energy barrier and enthalpy are obtained.

For the first time quantum-chemical calculation of β-lactam antibiotic hetacillin molecule via DFT and AB INITIO methods with the optimization of geometry of all parameters by standard gradient method was performed. An optimized geometric and electronic structure of this compound (optimized bond lengths, valency angles and atomic charges) was obtained, and the total energy of the molecule was calculated. Its acid strength is theoretically estimated. It was found that the hetacillin molecule belongs to the class of weak OH acids.