Title : Tomographic image of molecules based on spin-spin interactions that are part of them resonating nuclei of atoms
Abstract:
The paper provides a theoretical substantiation of the method of obtaining a tomographic image of multielectronic (molecular) systems. According to existing ideas, the spin-spin interaction between resonating nuclei, manifested in NMR spectra, is carried out by means of electrons moving in the space occupied by the molecule. Thus, it can be assumed that the space in which this interaction is realized is adequate to its (the molecule's) size. Modern NMR spectrometers have high resolution. This makes it possible to study interactions characterized by low energy values (less than one hertz). If you detect a spin-spin constant of several hundred hertz (a fairly typical value for nuclei other than protons) with an accuracy of at least a thousand points. This is the same as if the bond of 1 Å is fixed with an interval of no worse than 10-3 Å. Even for molecules with a small molecular weight, this is an acceptable accuracy. It is possible to obtain information about the spatial structure of molecules with a high degree of accuracy. In experimental terms, we are talking about solving an inverse problem of the form J→F(r,θ,φ,E), which is inherently incorrect. Usually, in all studies related to the molecular level, we are talking about problems that are being solved in a laboratory (in relation to molecular systems) coordinate system. It is in these conditions that experiments are carried out. In all of them without exception. In this study, the task is to find the tomographic structure of molecules without reference to the problem that the researcher is solving. In other words, we are talking about the structure (which one is a separate question) in the coordinate system associated with a molecule, i.e. in a coordinate system that is fixed in relation to the molecule. This is a system in which the molecule, if it makes any movements, is only a consequence of intramolecular processes. Journal of Structural Chemistry, 2025, Vol. 66, No. 12, pp. 2495-2499. The constants of spin-spin interactions make it possible to visualize the points of space occupied by a specific molecular (multielectron) system at the initial stage. At the next stage, after performing the appropriate calculations, the found "exact" wave functions can be used to obtain tomographic images. To do this, it is necessary to have a sufficiently powerful computer and appropriate software. A block diagram of the installation is proposed for the implementation of a theoretically substantiated fundamentally new method of obtaining information about the spatial structure of matter at the molecular level. It is shown that in order to carry out calculations, it is necessary to have a sufficiently powerful computer, an extensive bank of initial data on the structure of atoms, as well as appropriate software, including specialized software products created using artificial neural network techniques.
