Atomic component of organic compound molecular model

Abstract

The invention discloses an atomic component of an organic compound molecular model. The atomic component is an assembly structure with a macroscopic concrete solid form, wherein the assembly structureis manufactured on the basis of a shape of a known form deduced by combining an octangle electron stable structure of a main group atom of an organic compound in an actual state and a hybrid orbit theory according to an actual atom and orbit size amplification design. The atomic component comprises an atomic solid and chemical bonds; the chemical bonds are manufactured and formed by distributingto the distance positions of all atoms to be cut off with the bond length parameters of the molecular group connection chemical bonds as the benchmark and through macroscopic concrete design; atoms are used for indicating the intensity of positive charges. According to the invention, besides single bonds, double bonds and triple bonds, forms of lone pair electrons and multi-center multi-electron delocalization bonds in the atoms can be displayed, interaction between atoms and molecules, steric hindrance, energy barrier and functional group distribution of the whole molecules can be visually displayed, the atomic component is more convenient for users to understand, and the guidance of the model is improved.

Description

technical field [0001] The invention relates to the technical field of molecular models of organic compounds, in particular to an atomic component of a molecular model of organic compounds. Background technique [0002] Molecular model structures can be designed in various forms according to different application forms and purposes. At present, the most common two types are: [0003] The first is the ball-and-stick model, that is, the ball represents the atoms in the molecule, the stick represents the chemical bond, and the stick is connected to the ball according to the angle matching the atomic valence angle to form a ball-and-stick model of the molecular structure. The ball-and-stick model is mainly used to represent the spatial structure and bond type of molecules, as well as the three-dimensional spatial distribution of chemical molecules. In practical applications, use spheres of different colors and sizes to represent different atoms in the molecular structure, use s...

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Problems solved by technology

[0007] The above two models are not clear about the steric hindrance inside the molecule, and cannot intuitively judge whether the combined molecular structure is reasonable and whether it conforms to the microscopic reality

[0008] In the actual molecular structure of organic compound molecules, many chemical bonds cannot be rotated. The above two models cannot be displayed very well and vividly.

[0009] The above two models cannot show delocalized bonds; for organic polymer structures with specific functions, their functions cannot be effectively displayed; for surface chemistry, the above two models cannot show the chemical or physical effects of lone pairs of electrons and delocalized bonds. Adsorption

[0010] Moreover, neither of the above two models can represent the positively charged region in the molecular structure; when used, the atomic models that make up the molecular structure exist independently or as a whole, and it is difficult to realize the manufacture or combination of models based on the molecular structure. Predictive combinations in the process of scientific research and verification are difficult to play a guiding role in predictive molecular structure models for scientific research in the field of chemistry

[0011] In the process of using the above two models, for some complex organic macromolecules, if a single atomic structure needs to be combined into a molecular structure, the selection and combination of the unit atomic structure and unit chemical bond is extremely complicated, and the error rate of the combination is also low. It will multiply, and the wrong combination of one unit may cause all units to be recombined, wasting time and labor costs, and increasing the error rate of model indication

[0012] Although the molecular model of organic compounds can be simulated by specific software, the view and analysis effect is still not as intuitive as the real thing, and it cannot fully consider the steric hindrance, energy barrier and functional group distribution of the entire molecule.

[0013] In addition, in the synthesis reaction of organic chemistry, the spatial position and orientation of functional groups, the collision and contact probability between functional groups directly affect the reaction results and material properties; since the single bond in the organic compound molecule can rotate, but the steric hindrance will Prevent its rotation and limit the rotation angle of the specific structure. Therefore, the same molecular structure may have different spatial configurations, that is, different properties, but this effect is difficult to express through the above two models

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