The Physical Mechanism of Linear and Nonlinear Optical Properties of Nanographene-Induced Chiral Inversion

被引:2
作者
Yang, Zhiyuan [1 ]
Gai, Xinwen [1 ]
Zou, Yi [1 ,2 ]
Jiang, Yongjian [1 ,2 ]
机构
[1] Liaoning Petrochem Univ, Coll Sci, Fushun 113001, Peoples R China
[2] Liaoning Prov Key Lab Novel Micronano Funct Mat, Fushun 113001, Peoples R China
来源
MOLECULES | 2024年 / 29卷 / 05期
关键词
nanographene; UV-Vis spectra; electron delocalization degree; electrical-magnetic interaction; GRAPHENE OXIDE; EXCHANGE; CARBON;
D O I
10.3390/molecules29051053
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
Based on density functional theory (DFT) and wave function analysis, the ultraviolet and visible spectrophotometry (UV-Vis) spectra and Raman spectra of 1-meso and 1-rac obtained by the chiral separation of chiral nanographenes are theoretically investigated. The electron excitation properties of 1-meso and 1-rac are studied by means of transition density matrix (TDM) and charge density difference (CDD) diagrams. The intermolecular interaction is discussed based on an independent gradient model based on Hirshfeld partition (IGMH). The interaction of 1-meso and 1-rac with the external environment is studied using the electrostatic potential (ESP), and the electron delocalization degree of 1-meso and 1-rac is studied based on the magnetically induced current under the external magnetic field. Through the chiral separation of 1-rac, two enantiomers, 1-(P, P) and 1-(M, M), were obtained. The electrical-magnetic interaction of the molecule is revealed by analyzing the electron circular dichroism (ECD) spectra of 1-meso, 1-(P, P) and 1-(M, M), the transition electric dipole moment (TEDM) and the transition magnetic dipole moment (TMDM). It is found that 1-(P, P) and 1-(M, M) have opposite chiral properties due to the inversion of the structure.
引用
收藏
页数:14
相关论文
共 42 条
  • [1] Alam S, 2017, 2017 INTERNATIONAL CONFERENCE ON BROADBAND COMMUNICATION, WIRELESS SENSORS AND POWERING (BCWSP), P1
  • [2] Recent advances in graphene and other 2D materials
    Ares, Pablo
    Novoselov, Kostya S.
    [J]. NANO MATERIALS SCIENCE, 2022, 4 (01) : 3 - 9
  • [3] Phononics of Graphene and Related Materials
    Balandin, Alexander A.
    [J]. ACS NANO, 2020, 14 (05) : 5170 - 5178
  • [4] STRUCTURE-PROPERTY PREDICTIONS FOR NEW PLANAR FORMS OF CARBON - LAYERED PHASES CONTAINING SP2 AND SP ATOMS
    BAUGHMAN, RH
    ECKHARDT, H
    KERTESZ, M
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (11) : 6687 - 6699
  • [5] Density-functional thermochemistry .4. A new dynamical correlation functional and implications for exact-exchange mixing
    Becke, AD
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (03) : 1040 - 1046
  • [6] THE ORIGIN AND AMPLIFICATION OF BIOMOLECULAR CHIRALITY
    BONNER, WA
    [J]. ORIGINS OF LIFE AND EVOLUTION OF BIOSPHERES, 1991, 21 (02): : 59 - 111
  • [7] The electronic properties of graphene
    Castro Neto, A. H.
    Guinea, F.
    Peres, N. M. R.
    Novoselov, K. S.
    Geim, A. K.
    [J]. REVIEWS OF MODERN PHYSICS, 2009, 81 (01) : 109 - 162
  • [8] Frisch M. J., 2009, GAUSSIAN 09 REVISION
  • [9] Physical mechanism on the linear spectrum and nonlinear spectrum in a twist bilayer graphdiyne nanodisk
    Gai, Xinwen
    Sheng, Hao
    Wang, Jingang
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2023, 25 (29) : 20049 - 20065
  • [10] Graphene: Status and Prospects
    Geim, A. K.
    [J]. SCIENCE, 2009, 324 (5934) : 1530 - 1534