Research Article
Real Structure of Benzene Molecule and Its Vertical and Horizontal Extension Architecture
Dulun Wang*,
Ning Wang,
Rui Wang
Issue:
Volume 13, Issue 2, June 2025
Pages:
14-39
Received:
10 April 2025
Accepted:
16 June 2025
Published:
22 June 2025
Abstract: The molecular structure of benzene is an unsolved problem for a hundred years. Based on the existing theory, according to the nature of chemical bond is the shared electron of the nucleus of a molecule, it is proposed that each electron shared by the nucleus corresponds to a half valence bond, and the benzene ring can also form a half valence bond between two carbon atoms. It is believed that benzene molecule has ground state and excited state, and cyclohexatriene is the extreme structure of excited state. To establish a new structural theory of benzene. Quantitative interpretation of experimental results, such as the hydrogenation heat value of benzene, the bond length of benzene ring, and the peak wavelength of benzene ultraviolet spectrum, confirmed the reliability of the new theory. In the computer, using the hydrogen atom model of benzene ring equivalent electron, the wave function and Schrodinger equation are established, solved by variational method, and then the energy level and transition energy are calculated. The excited state transition energy quantitatively explains the heat of hydrogenation of benzene. The quantification of the ground state transition energy explains the ultraviolet spectrum and bond length of benzene, as well as the existence of ground and excited states. The planar structure forms of benzene and its many homologues and derivatives, especially a large number of polycyclic aromatic hydrocarbons, are designed by using dotted lines to represent half-valence bonds. The universality of the method lays a foundation for its popularization and application. To explore the stacking of benzene rings to form benzene tubes, the thickness of three layers of benzene tubes is calculated, which is exactly the same as the thickness of graphene. Referring to other properties of graphene, it is speculated that graphene is more like a three-layer structure. Moreover, because polycyclic aromatic hydrocarbons have more than 600 molecules, it is suggested that graphene is a general term for a large number of six-carbon ring combination molecules, and each molecule will have different functions.
Abstract: The molecular structure of benzene is an unsolved problem for a hundred years. Based on the existing theory, according to the nature of chemical bond is the shared electron of the nucleus of a molecule, it is proposed that each electron shared by the nucleus corresponds to a half valence bond, and the benzene ring can also form a half valence bond ...
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Research Article
Theoretical Investigation of Compounds Based on 1, 2, 4-Triazolo [4, 3-b] [1,2,4,5] Tetrazine as High Energy and Low Sensitivity Energetic Materials
Issue:
Volume 13, Issue 2, June 2025
Pages:
40-47
Received:
5 June 2025
Accepted:
23 June 2025
Published:
26 June 2025
Abstract: Designing compounds with high energetic performance and low sensitivity at the molecular level is the central challenge in molecular design for energetic materials. Molecular frameworks integrating 1,2,4-triazolo [4,3-b] [1,2,4,5] tetrazine (known as high-energy-density and low-sensitivity module) and monocyclic tetrazoles are constructed to design energetic compounds. A series of energetic compounds are constructed. Density functional theory (DFT) has been used to investigate geometries, frontier molecular orbital energy, heats of formation (HOFs), densities of the title compounds at B3PW91/6-31G (d, f) level. Heats of formation were calculated via isodesmic reactions. Crystal densities were predicted using Politzer's method. Detonation velocity (D) and detonation pressure (P) of the title compounds have been determined based on HOFs and densities through the Kamlet-Jacobs (K-J) equation. The effects of substituents on above properties are presented. Substitution with -NO2, -ONO2, -NH2, -NHNO2, and -N(NO2)2 groups can increase the heats of formation, densities, detonation velocity and detonation pressure of the compounds. Specifically, the compound substituted with the -N(NO2)2 group exhibits higher detonation performance than the high-energy explosive RDX, suggesting its potential as a promising high energy material. The results are of significant value, providing theoretical guidance for the molecular design of novel high-energy-density compounds and the optimization of established ones.
Abstract: Designing compounds with high energetic performance and low sensitivity at the molecular level is the central challenge in molecular design for energetic materials. Molecular frameworks integrating 1,2,4-triazolo [4,3-b] [1,2,4,5] tetrazine (known as high-energy-density and low-sensitivity module) and monocyclic tetrazoles are constructed to design...
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