Australian chemists have calculated theoretically the electronic structure of benzene. The results showed that the benzene is a superposition of the structures proposed by von stradonitz. Moreover, the electrons with different spin had a different preference structures. A study published in the journal Nature Communications.
Though Michael Faraday had identified benzene in the early 19th century, its structure is still being debated. It was suggested many options, the most likely of which was considered von stradonitz proposed. He argued that the molecule of benzene consists of six carbon atoms of the prisoners in the cycle and related alternating single and double bonds. However, experimental data on the symmetry of the molecule does not confirm his assertion, and von stradonitz suggested that the relations may change, double can become a single and the next single — double, and so on, even about electrons, and especially quantum mechanics was not yet known.
The concept of electrons, chemical bonding, and then the emergence of quantum mechanics as a science contributed to the emergence of the theory of hückel limiting law were that the electrons in benzene are molecular orbitals, delocalized above and below the atomic centers. With the development of electronic theory of chemical structure two approaches of molecular orbitals and valence bonds, became competing. The researchers believe that banana (curved) double bond best describe the structure of σ – and π-bonds that are mistaken for evidence that more accurate description of the benzene von stradonitz than delocalizing the theory of molecular orbitals (MO).
In the end, both theories are equally adopted in the theoretical calculations, but since MO computing easier they become to use. However, the description of the electronic structure of molecules in terms of one-electron spin-orbitals has a number of disadvantages related to the lack of uniqueness in relation to the antisymmetric wave function and the necessity of considering the interaction of electrons with each other.
To investigate the electronic wave function of 3Ndimensions, where N is the number of electrons in the system (in the case of benzene measurements 126) can be any one of a number of theories, including MO. The electrons described by the wave function essentially not visible, which means that in the 3N-dimensional space this wave function has a region in which it is possible to rearrange the electrons of places without consequences, the function will not change. Since such areas are equivalent and together constitute the entire space of the wave function, they can be represented as a certain cell. All information about the wave function contains one such permutation of the cells.
Yu Liu (Liu Yu) with colleagues from the University of New South Wales proposed a method that was able to identify these areas in the molecule of benzene and to present them in three-dimensional space. The method that the authors have tried previously to simple molecules, uses an iterative algorithm to build Voronoi diagrams — partition of the space into areas closest to one or more of the points. In a study of benzene partitioning 126-dimensional space of the wave function carried by moving electrons in a single spin. The algorithm has found a self-consistent Central point that determined the split.