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14. External electric field driven electronic structures: tunable nonlinear optical properties of helical bilayer nanographenes.

Author

Gan, Ping-yao, Huang, Xiao, Gao, Feng-wei, and Xu, Hong-liang

Subjects
ELECTRIC fields, FRONTIER orbitals, OPTICAL properties, ELECTRIC potential, ELECTRONIC structure
Abstract

Helical bilayer nanographenes (HBNGs) possess a unique structure and versatile properties, which are of great interest in experimental and theoretical research. This study applied an external electric field to regulate the electronic properties of the HBNG with a helicene moiety length of [9] ([9]HBNG). The direction of the external electric field (Fz) is the positive z-axis along the nanographenes. Intriguingly, the interplanar angle of [9]HBNG is regulated under the Fz. Furthermore, molecular electrostatic potential (ESP) maps demonstrate that the Fz regulates charge distribution effectively. Notably, when Fz = 100 × 10−4 a.u., the highest occupied molecular orbital (HOMO) is primarily located on the lower nanographene, while the lowest unoccupied molecular orbital (LUMO) is concentrated on the upper nanographene. Remarkably, the Fz induces a substantial increase in the βtot values, ranging from 6.53 × 102 (Fz = 0 a.u.) to 1.26 × 104 a.u. (Fz = 100 × 10−4 a.u.). This study presents an efficient approach for developing high-performance nonlinear optical (NLO) materials through the application of external electric fields, with potential applications in NLO switch devices. [ABSTRACT FROM AUTHOR]

Published
2024
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15. Probing the REDOX effect of helical tetraspirobenzene on nonlinear optical properties.

Author

Li, Ye-Xuan, Su, Zhong-Min, and Xu, Hong-Liang

Subjects
OPTICAL properties, NONLINEAR optical materials, OXIDATION-reduction reaction, HELICAL structure, ELECTRONIC structure, NONLINEAR optical spectroscopy, CHOLESTERIC liquid crystals
Abstract

The helical structure is a classical framework to design high-performance organic electro-optical materials. In this work, the structure-property's relationships of helical tetraspirobenzene (1) and its oxidation (12+) and reduction (12–) products are explored. The results show that the redox brings some distinctive changes in their geometric structure and electronic property, which regulate the first hyperpolarisability (βtot). Among these structures, the 12– has the largest βtot value of 4.2 × 104, which is greatly larger than 2.0 × 102 a.u. of. 12+. Therefore, the reduction effect is more obvious than the oxidation effect. Furthermore, the UV-Vis absorption spectrum also proves this phenomenon: the oxidation product has a new red-shifted absorption peak (571 nm) and the reduction product has two new red-shifted absorption peaks (577 and 797 nm). We hope the present work can provide theoretical guidance for the search for high-performance nonlinear optical materials by using the redox effect. [ABSTRACT FROM AUTHOR]

Published
2024
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32. Knot-isomers of Moebius Cyclacene: How Does the Number of Knots Influence the Structure and First Hyperpolarizability?

Author

Xu, Hong-Liang, Li, Zhi-Ru, Su, Zhong-Min, Gu, Feng Long, and Harigaya, Kikuo

Subjects
Condensed Matter - Materials Science, Mathematical Physics, Physics - Chemical Physics
Abstract

Four large ring molecules composed by 15 nitrogen-substituted benzene rings, named as "knot-isomers of Moebius cyclacene", i.e. non-Moebius cyclacenes without a knot (0), Moebius cyclacenes with a knot (1), non-Moebius cyclacenes with two knots (2), and Moebius cyclacenes with three knots (3), are systematically studied for their structures and nonlinear optical properties. The first hyperpolarizability (beta_0) values of these four knot-isomers structures are 4693 (0) < 10484 (2) < 25419 (3) < 60846 au (1). The beta_0 values (60846 for 1, 10484 for 2 and 25419 au for 3) of the knot-isomers with knot(s) are larger than that (4693 au for 0) of the knot-isomer without a knot. It shows that the beta_0 value can be dramatically increases (13 times) by introducing the knot(s) to the cyclacenes structures. It is found that introducing knots to cyclacenes is a new means to enhance the first hyperpolarizability., Comment: 12 pages, 4 figures

Published
2009
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35. Autoimmune Disease-Related Hub Genes are Potential Biomarkers and Associated with Immune Microenvironment in Endometriosis

Author

Yang,Yin-Ting, Jiang,Xi-Ya, Xu,Hong-Liang, Chen,Guo, Wang,Sen-Lin, Zhang,He-Ping, Hong,Lin, Jin,Qin-Qin, Yao,Hui, Zhang,Wei-Yu, Zhu,Yu-Ting, Mei,Jie, Tian,Lu, Ying,Jie, Hu,Jing-Jing, and Zhou,Shu-Guang

Subjects
International Journal of General Medicine
Abstract

Yin-Ting Yang,1,2,&ast; Xi-Ya Jiang,1,2,&ast; Hong-Liang Xu,3,&ast; Guo Chen,1,2,&ast; Sen-Lin Wang,4 He-Ping Zhang,3 Lin Hong,1,2 Qin-Qin Jin,1,2 Hui Yao,1,2 Wei-Yu Zhang,1,2 Yu-Ting Zhu,1,2 Jie Mei,1,2 Lu Tian,1,2 Jie Ying,1,2 Jing-Jing Hu,5 Shu-Guang Zhou1,2 1Department of Gynecology and Obstetrics, Maternity and Child Healthcare Hospital Affiliated to Anhui Medical University, Anhui Province Maternity and Child Healthcare Hospital, Hefei, Anhui, 230001, People’s Republic of China; 2Department of Gynecology and Obstetrics, The Fifth Clinical College of Anhui Medical University, Hefei, Anhui, 230032, People’s Republic of China; 3Department of Pathology, Anhui Province Maternity and Child Healthcare Hospital, Hefei, Anhui, 230001, People’s Republic of China; 4Department of Medical Genetics Center, Anhui Province Maternity and Child Healthcare Hospital, Hefei, Anhui, 230001, People’s Republic of China; 5Department of Gynecology and Obstetrics, The First Affiliated Hospital of Anhui Medical University, Hefei, Anhui, 230022, People’s Republic of China&ast;These authors contributed equally to this workCorrespondence: Shu-Guang Zhou, Department of Gynecology, Anhui Medical University Affiliated Maternity and Child Healthcare Hospital, The Fifth Clinical College of Anhui Medical University, Anhui Province Maternity and Child Healthcare Hospital, No. 15, Yi-Min Street, Lu-Yang District, Hefei, Anhui, 230001, People’s Republic of China, Email zhoushuguang@ahmu.edu.cn Jing-Jing Hu, Department of Gynecology and Obstetrics, The First Affiliated Hospital of Anhui Medical University, Hefei, Anhui, 230022, People’s Republic of China, Email janejj55@126.comBackground: Endometriosis, a common gynecological condition, can cause symptoms such as dysmenorrhea, infertility, and abnormal bleeding, which can negatively affect a woman’s quality of life. In the current study, the pathophysiological mechanisms of endometriosis are unknown, but this study suggests that endometriosis is associated with dysregulation of the autoimmune system. This study identify hub genes involved in the prevalence, identification and diagnostic value of endometriosis and autoimmune diseases, and explore the central genes and immune infiltrates, the diagnosis of endometriosis provides a new sight of thinking about diagnosis and treatment.Methods and Results: The relevant datasets for endometriosis GSE141549, GSE7305 and autoimmune disease-related genes (AIDGs) were downloaded from online database. Using the “limma” package and WGCNA to screen out the autoimmune disease related genes and endometriosis related genes, the autoimmune disease gene-related differential genes (AID-DEGs) progressive GO, KEGG enrichment analysis, and then using the protein interaction network and Cytoscape software to select hub genes (CXCL12, PECAM1, NGF, CTGF, WNT5A), using the “pROC” package to analyze the hub genes for the diagnostic value of endometriosis. The difference in the importance of hub genes for the diagnosis of endometriosis was analyzed by machine learning random forest, and the combined diagnostic value of hub genes was analyzed by using the Support Vector Machine (SVM) algorithm. The eutopic (EU) and ectopic endometrium (EC) immune microenvironment of endometriosis was evaluated using CIBERSORT, the correlation of hub genes to the immune microenvironment was analyzed.Conclusion: The hub genes associated with AIDGs are differentially expressed in EC and EU of endometriosis and possess important value for the diagnosis of endometriosis. The hub genes have a very important impact on the immune microenvironment of endometriosis, which is important for exploring the connection between endometriosis and autoimmune diseases and provides a new insight for the subsequent study of immunotherapy and diagnosis of endometriosis.Keywords: EMT, hub genes, diagnosis, immunotherapy, immune microenvironment

Published
2023

40. Density Functional Theory Studies of B/N-Doped Phenalenyl Nanorings with C60 for Tuning Second-Order Nonlinear Optical Properties.

Author

Huang, Xiao, Gan, Ping-yao, Liu, Wen-bo, Gao, Feng-wei, Xu, Hong-liang, and Su, Zhong-min

Abstract

A series of triangular nanorings, denoted BnN3–n-CPLY3 (n = 0, 1, 2, and 3), are designed by incorporating boron-/nitrogen-doped phenalenyl (B/N-PLY) units into cycloparaphenylene. These nanorings exhibit appropriate cavity size and shape complementarity to encapsulate fullerene (C60), resulting in the formation of supramolecular complexes termed BnN3–n-CPLY3@C60 (n = 0, 1, 2, 3). The geometric and electronic structures of nanorings and supramolecular complexes are investigated by density functional theory. Importantly, the self-assembly strategy effectively enhances the second-order nonlinear optical (NLO) response of the supramolecular complexes. The findings demonstrate that the first hyperpolarizabilities of BnN3–n-CPLY3@C60 (n = 0, 1, 2) are higher compared to that of B3-CPLY3@C60, which is attributed to the intra- and intermolecular charge transfer (CT) regulated by adjusting the amount of the B/N-PLY unit. By absorption spectrum analysis, the absorption peaks of BnN3–n-CPLY3@C60 (n = 0, 1, 2) are attributed to the host–guest interaction between BnN3–n-CPLY3 and C60. Furthermore, CT spectroscopy, main electron transition, and CT properties are studied to gain insights into the optical properties of BnN3–n-CPLY3@C60. This work not only emphasizes the importance of the B/N-PLY unit in supramolecular complexes to improve NLO properties but also shows that the BnN3–n-CPLY3@C60 complexes are important materials for optoelectronic applications. [ABSTRACT FROM AUTHOR]

Published
2023
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