Review (127 Pages, Full Version). Benzene on the Basis of the Three-Electron Bond. (The Pauli Exclusion Principle, Heisenberg's Uncertainty Principle and Chemical Bond)

Abstract

The present work (Review. Benzene on the Basis of the Three-Electron Bond. (The exclusion principle, Heisenberg's uncertainty principle and chemical bond)) shows: 1. It is shown that the main assumption of the molecular orbitals method (namely, that the molecular orbital can be represented like a linear combination of overlapping atomic orbitals) enters into an insurmountable contradiction with the principle of quantum superposition. It is also shown that the description of a quantum system consisting of several parts (adopted in quantum mechanics) actually prohibits ascribe in VB method to members of equation corresponding canonical structures (pp. 106-119). 2. The present work shows the inapplicability of the principle to the chemical bond (pp. 104-105). 3. Using the theory of relativity, it is shown that when the electrons move, the field in the molecule can not be conservative field by definition (pp. 90-93). (When describing the behavior of electrons in atoms or molecules, it is often assumed that the move is in a conservative field). 4. That is, in fact, in this paper it is shown that modern concepts of the chemical bond can not be strictly considered theoretically true, but rather qualitative with empirical quantitative calculations. 5. In addition, a new theoretical model of the chemical bond is proposed on the Heisenberg uncertainty principle (pp. 93-103) and a three-electron bond with a multiplicity of 1.5 is introduced into chemistry, on the basis of which is easy to explain the structure of the benzene molecule and many organic and inorganic substances (pp. 6-36, 54-72). Moreover, in the opinion of the authors, the development of the theory of three-electron bond and chemical bonding by Heisenberg will lead not only to the quantitative calculation of the chemical bond (complete) but also the application of these calculations to the synthesis of substances (use in the laboratory) and the prediction of biological activity of chemicals. It means that it will be possible to easily calculate the basic properties of a molecule (substance) by the structural formula, and the accuracy must be such that synthesis of substances is not needed. Similarly, with biological activity: the development of the theory (for example, the development of electronegativity in organic compounds, etc.) chemical bond should lead to a deeper understanding of the dependence of biological activity on the chemical structure, which undoubtedly will have an explosive on the appearance of new drugs (and new classes ) and significantly simplify the task of searching for new substances in the structure. When I started work on a three-electron bond (it was 1 year after graduation), I understood perfectly all the boldness and contradiction of orbital views. Therefore, I had two ways: 1 - is the development in the field of organic (classical) chemistry, 2 - is the development in the field of quantum chemistry. I have a mathematical mindset (I've always liked math and physics), and so I did not scare specialization after university in quantum chemistry (moreover, a professor in graduate school tried to convise me change from the specialization of a synthetic chemist into a chemist-theorist (quantum chemistry) in his own department, but I refused, it's amazing, but I had a Pauli effect - my presence adversely affected the devices, for example, when they took and loaded the substance synthesized by me into the PMR spectrometer, it broke, which my professor joked, that it would be strange if it was not like this). I understood that if I were to be engaged in quantum chemistry, then for 5 to 7 years I had to study quantum chemistry at a sufficient level so that I could analyze the possibility of the existence of a three-electron bond with a multiplicity of 1.5. But I was worried by the fact that by specializing and studying quantum chemistry I can theoretically drop the three-electron bond, and the first application to the benzene molecule accurately indicated the success of the concept of three-electron bond in chemistry (interaction through a cycle). And so I chose 1 way, that is, the development of the theory of three-electron bond with a multiplicity of 1.5 in the field of classical representations of organic chemistry. Although I understood very well how difficult it would be to publish a work without theoretical justification in quantum chemistry (I did not know if I would finish it at all), since the three-electron bond contradicts the MO method and the VB method. But there was no other way, and therefore I left the theoretical justification for the three-electron bond for a time, when the theory of three-electron bond has already been developed. The development (and pondering) of the theory over time took more than 10 years (the structure of the benzene molecule based on three-electron bond, this is the first work) (it was work at home at night, on weekends and on vacation). And only after that I proceeded to develop a theoretical justification for the three-electron bond using quantum mechanics and not quantum chemistry (quantum mechanics is more fundamental (I still like physics) and I simply could not imagine how to explain the three-electron bond on the basis of the MO method or the VB method, but of course attempts were made). But for many years all attempts have been unsuccessful (that in physics, that in quantum chemistry). And only after I accidentally saw a famous photo of pentacene (Leo Gross, Fabian Mohn, Nikolaj Moll, Peter Liljeroth, Gerhard Meyer. The chemical structure of a molecule resolved by atomic force microscopy, Science, 325, 1110 (2009)), a start was made in the theoretical justification of the three-electron bond. And further in the last 4 years, a theoretical substantiation of the three-electron bond was developed. And what was my surprise when it turned out that both the MO method and the VB method contradict the fundamentals of quantum mechanics. That is, theoretically incorrect was not a three-electron bond with a multiplicity of 1.5 but the MO method and the VB method, and this contradiction turned out to be principled and incorrigible (that is, this conceptual contradiction). All this took 22 years, the last work I already worked out with my son. Even more complicated work (the first work) and its publication is my ignorance of the English language, but recently my son helped me, he can use a English free. P.S. January 16, 2018, published the work Nature of the Three-Electron Bond (David Danovich, Cina Foroutan-Nejad, Philippe C. Hiberti, and Sason Shaik, J. Phys. Chem. A, 2018, 122 (7), pp. 1873- 1885, DOI: 10.1021/acs.jpca.7b11919 ). In this paper, based on the theory of resonance, the authors investigate the three-electron bond and come to the conclusion: ... For the doubly-π-(3e)-bonded species, RECS is very large, exceeding 100 kcal/mol. As such, it is fitting to conclude that σ- and π-3-electron-bonds find their natural place in the CSB family along with two-electron CSBs, with which they share identical energetic and topological characteristics. Experimental manifestations/tests of 3e-CSBs are proposed. (see abstract), which is actually a quantum-chemical rationale for a three-electron bond with a multiplicity of 1.5. As shown in the “Review. Benzene on the Basis of the Three-Electron Bond. (The Exclusion Principle, Heisenberg's Uncertainty Principle and Chemical Bond)”, the theory of resonance contradicts the principle of quantum superposition (that is, from the point of view of physics it is not physically rigorous, but rather qualitative, empirical), but nevertheless it gave and, as we see, makes it possible to explain the formation of chemical bonds and molecules at a given stage in the development of the theory of chemical bond. The resonance theory once again expanded our understanding of the nature of the chemical bond. There is no doubt that the combination of quantum mechanics and the theory of relativity will lead to a theoretically rigorous calculation of the three-electron bond with a multiplicity of 1.5, but this requires time and fundamental assumptions in quantum mechanics.