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Aromaticity of Kekulene and Physical Mechanism of Photoinduced Charge Transfer
Weijian FENG, Yi ZOU, Jingang WANG
Abstract317)   HTML2)    PDF (3623KB)(36)      

Aromaticity is one of the important chemical properties of aromatic compounds. Clarifying the aromaticity of a clearly ring?conjugated system is crucial for understanding the chemical reactivity and stability of the system. A detailed study of the aromaticity, one?photon absorption (OPA), two?photon absorption (TPA) spectra, and electron transfer properties of Kekulene was carried out through quantum chemical calculations and wave function analysis. The aromaticity of different benzene rings in the molecule was quantitatively analyzed through multicenter bond indices and AV1245 indices. The aromaticity of Kekulene was studied through various methods such as electron localization function (ELF), localized orbital locator (LOL), magnetic susceptibility current, and isotropic chemical shielding surface (ICSS). The electron transfer processes of OPA and TPA transitions were visualized through charge difference density (CDD) analysis. The results showed that the aromaticity of rings 1 and 2 was significantly stronger than that of rings 3 and 4. The π electrons of ELF and LOL can be highly delocalized on both sides of the first ring and form a loop. The OPA spectrum has excited states with higher transition dipole moments, which are more likely to become intermediate states in the TPA process. The research results can provide effective theoretical methods and application approaches for the aromaticity of different systems.

2024, 37 (2): 24-30. DOI: 10.12422/j.issn.1006-396X.2024.02.004
One and Two⁃Photon Absorption Properties of Twist Bilayer Graphene Nanosheets
Zhiyuan YANG, Yi ZOU, Jingang WANG
Abstract125)   HTML6)    PDF (8452KB)(64)      

Based on the first principles and wave function analysis theory,the one?photon absorption (OPA) spectra and two?photon absorption (TPA) spectra of the zigzag boundaries Twisted Bilayer Graphene Nanosheets (Z?TwBLG?NS) with different twist angles and their electronic excitation characteristics were studied.Firstly,the law and properties of the change of one?photon absorption spectrum and two?photon absorption spectrum with different twist angle were studied.Secondly,the characteristics of electron transition were analyzed visually.The results show that the absorption peaks are red?shifted to different degrees when the angle is not 0°,indicating that the angle modulates the absorption spectra of the system.The Z?TwBLG?NS with an angle of no 0° had obvious boundary effect, and the isosurface of electrons and holes were mainly distributed at the edge. Finally,the limiting effect of moiré pattern on electron transfer was revealed,which was reflected in the difference in the density of electrons and holes gathered in the moiré pattern.This study provides the analytical basis of physical mechanism for the generation of optical properties of Z?TwBLG?NS under the control of twist angle,as well as a research methodology for related research work.

2023, 36 (6): 73-82. DOI: 10.12422/j.issn.1006-396X.2023.06.008
Microscopic Characteristics and Development Practice of Unconsolidated Sandstone Reservoir in Bohai Bay
Chao Liu, Gang Wang, Jianbing Han, Jiale Fan, Lifu Jiang
Abstract468)   HTML    PDF (2310KB)(215)      

As a loose sandstone reservoir, PL oilfield has been characterized by its strong velocity sensitivity,long oil?bearing intervals,multiple oil?bearing sequences and complicated sedimentary types.Due to the previous failures of earlier application,horizontal well has always been considered to be not suitable for PL oilfield.Based on the micro reservoir characteristics of PL oilfield in Bohai Sea,the evaluation technology of horizontal well in loose sandstone and the classified development technology of combined well pattern in thick thin multi?layer reservoir are studied by means of seepage theory,numerical simulation and field practice.The results indicates that,the unit area velocity of the cylinder hemispherical combination seepage area of the horizontal well is far less than that of the cylinder seepage area of the directional well in the near well zone.The field test data proves that horizontal wells have more advantages in resisting velocity sensitivity in unconsolidated sandstone reservoirs.The interference between directional well and horizontal well in the combined well pattern of multi?layer thick thin reservoir is compared.It is proved that whether the formation energy is sufficient or not is the main controlling factor of inter well interference in the combined well pattern during the period of middle and high water content.

2021, 34 (6): 35-41. DOI: 10.3969/j.issn.1006-396X.2021.06.006