Orbital Polarization-Dependent Fragment Twist-Induced Intramolecular Electric-Field-Driven Charge Transfer

Overview

Journal Molecules

Publisher MDPI

Specialty Biology

Date 2023 Feb 25

PMID 36838789

Authors

Wenjing Bo

Hao Sheng

Jingang Wang

Affiliations

Soon will be listed here.

Abstract

Defects, such as twisting, in fused aromatic hydrocarbons disrupt the plane of the π orbital. The twisted structure induces an electric field in the system and affects the spectra. In this work, theoretical studies show that the intramolecular electric field within a distinctly twisted structure is larger than that of other molecules. In addition, the spectral study shows that the degree of charge transfer and the magnetic transition dipole in the electrostatic potential extremum region of the molecular electric field were significantly improved, which affected the optical absorption and chiral optical behavior of the molecule. The discovery of this theoretical regulation law will provide a solid foundation for the electric-field-induced regulation of optical properties and will promote the precise design and synthesis of optoelectronic molecules with inner electric fields.

References

Liu X, Li M, Han T, Cao B, Qiu Z, Li Y . Generation of Azonia-Containing Polyelectrolytes for Luminescent Photopatterning and Superbug Killing. J Am Chem Soc. 2019; 141(28):11259-11268. DOI: 10.1021/jacs.9b04757. View

Bentley R . Role of sulfur chirality in the chemical processes of biology. Chem Soc Rev. 2005; 34(7):609-24. DOI: 10.1039/b418284g. View

Meng R, Feng X, Yang Y, Lv X, Cao J, Tang Y . Cerium-Oxide-Modified Anodes for Efficient and UV-Stable ZnO-Based Perovskite Solar Cells. ACS Appl Mater Interfaces. 2019; 11(14):13273-13278. DOI: 10.1021/acsami.9b01587. View

You J, Chen C, Dou L, Murase S, Duan H, Hawks S . Metal oxide nanoparticles as an electron-transport layer in high-performance and stable inverted polymer solar cells. Adv Mater. 2012; 24(38):5267-72. DOI: 10.1002/adma.201201958. View

Yang J, Jing J, Li W, Zhu Y . Electron Donor-Acceptor Interface of TPPS/PDI Boosting Charge Transfer for Efficient Photocatalytic Hydrogen Evolution. Adv Sci (Weinh). 2022; 9(17):e2201134. PMC: 9189676. DOI: 10.1002/advs.202201134. View

Lu T, Chen F . Multiwfn: a multifunctional wavefunction analyzer. J Comput Chem. 2011; 33(5):580-92. DOI: 10.1002/jcc.22885. View

Long M, Tang L, Wang D, Li Y, Shuai Z . Electronic structure and carrier mobility in graphdiyne sheet and nanoribbons: theoretical predictions. ACS Nano. 2011; 5(4):2593-600. DOI: 10.1021/nn102472s. View

Li C, Zhang K, Ishida M, Li Q, Shimomura K, Baryshnikov G . Tripyrrin-armed isosmaragdyrins: synthesis, heterodinuclear coordination, and protonation-triggered helical inversion. Chem Sci. 2021; 11(10):2790-2795. PMC: 8157612. DOI: 10.1039/c9sc06197e. View

Cao J, Lv X, Zhang P, Chuong T, Wu B, Feng X . Plant Sunscreen and Co(II)/(III) Porphyrins for UV-Resistant and Thermally Stable Perovskite Solar Cells: From Natural to Artificial. Adv Mater. 2018; 30(27):e1800568. DOI: 10.1002/adma.201800568. View

10.

Lu C, Yu J, Sheng H, Jiang Y, Zhao F, Wang J . Linear and Nonlinear Photon-Induced Cross Bridge/Space Charge Transfer in STC Molecular Crystals. Nanomaterials (Basel). 2022; 12(3). PMC: 8840255. DOI: 10.3390/nano12030535. View

11.

Lin Z, Lu T, Ding X . A theoretical investigation on doping superalkali for triggering considerable nonlinear optical properties of Si C nanostructure. J Comput Chem. 2017; 38(18):1574-1582. DOI: 10.1002/jcc.24796. View

12.

Zhang J, Lu T . Efficient evaluation of electrostatic potential with computerized optimized code. Phys Chem Chem Phys. 2021; 23(36):20323-20328. DOI: 10.1039/d1cp02805g. View

13.

Bo W, Zou Y, Wang J . Novel electrical properties and applications in kaleidoscopic graphene nanoribbons. RSC Adv. 2022; 11(53):33675-33691. PMC: 9042372. DOI: 10.1039/d1ra05902e. View

14.

Jing J, Yang J, Li W, Wu Z, Zhu Y . Construction of Interfacial Electric Field via Dual-Porphyrin Heterostructure Boosting Photocatalytic Hydrogen Evolution. Adv Mater. 2021; 34(3):e2106807. DOI: 10.1002/adma.202106807. View

15.

Cao J, Li C, Lv X, Feng X, Meng R, Wu Y . Efficient Grain Boundary Suture by Low-Cost Tetra-ammonium Zinc Phthalocyanine for Stable Perovskite Solar Cells with Expanded Photoresponse. J Am Chem Soc. 2018; 140(37):11577-11580. DOI: 10.1021/jacs.8b07025. View

16.

Chen X, Lu C, Wang L, Wang J . Angle-resolved one and Two-Photon absorption spectrum in twisted bilayer graphene quantum dots. Spectrochim Acta A Mol Biomol Spectrosc. 2022; 271:120894. DOI: 10.1016/j.saa.2022.120894. View

17.

Xue Y, Hui L, Yu H, Liu Y, Fang Y, Huang B . Rationally engineered active sites for efficient and durable hydrogen generation. Nat Commun. 2019; 10(1):2281. PMC: 6533258. DOI: 10.1038/s41467-019-10230-z. View

18.

Li Q, Li C, Kim J, Ishida M, Li X, Gu T . Regioselectively Halogenated Expanded Porphyrinoids as Building Blocks for Constructing Porphyrin-Porphyrinoid Heterodyads with Tunable Energy Transfer. J Am Chem Soc. 2019; 141(13):5294-5302. DOI: 10.1021/jacs.8b13148. View

19.

Humphrey W, Dalke A, Schulten K . VMD: visual molecular dynamics. J Mol Graph. 1996; 14(1):33-8, 27-8. DOI: 10.1016/0263-7855(96)00018-5. View

20.

Yu Z, Wang L, Mu X, Chen C, Wu Y, Cao J . Intramolecular Electric Field Construction in Metal Phthalocyanine as Dopant-Free Hole Transporting Material for Stable Perovskite Solar Cells with >21 % Efficiency. Angew Chem Int Ed Engl. 2021; 60(12):6294-6299. DOI: 10.1002/anie.202016087. View