Hongliang Xu’s research while affiliated with Changchun Normal University and other places

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Publications (31)


The structural design of DAE linked by fullerene.
Molecular optimized structure.
The UV‐visible absorption spectra of the open‐ring structure (a) and the UV‐visible absorption spectra of the closed‐ring structure (b).
Unit sphere representation (red, blue and white arrows) of the effective induced dipoles of compounds. The green arrows represent the first hyperpolarizability vectors.
(a) The first hyperpolarizability (βHRS) of C20‐O, C60‐O, and C70‐O at 1340 nm and 1907 nm wavelengths, (b) corresponding closed ring structure, and (c) the difference between open ring and closed ring (ΔβHRS) of the C20‐DAE, C60‐DAE, and C70‐DAE.
Controlling Nonlinear Optical Switch of Diarylethene by Changing Sizes of Fullerene: A Theoretical Study
  • Article
  • Publisher preview available

April 2024

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28 Reads

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1 Citation

Xiantao Xiong

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Yongjun Zhang

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Fullerene is a material with good electrical conductivity and thermal stability, and its size is an important factor to influence its photoelectric property. In this work, effect of fullerene size (C20, C60, and C70) on nonlinear optical (NLO) switchable molecule diarylethene (DAE) was explored. In the aspect of molecular NLO properties, it could be found that the static first hyperpolarizability βtot of Cx‐O (x=20, 60, 70) was larger than that of Cx‐C (x=20, 60, 70), and the βtot difference between open‐ring and closed‐ring structure increased from 19 to 1431 au with the size of fullerene increased. Especially for C70‐DAE, its largest contrast of βtot values between open‐ring and closed‐ring structure suggested its superiority among three groups of NLO switchable complexes. The result could attribute to C70‐O exhibits a strong dipole characteristic, whereas C70‐C displays a weak dipole characteristic. By analyzing dynamic first hyperpolarizability, it could be found large NLO response mainly depended on molecular dipole characteristics. As a result, for C70‐DAE, βHRS of open‐ring structure was still larger than that of closed‐ring structure. However, the dynamic first hyperpolarizability βHRS of open‐ring structure was smaller than that of closed‐ring structure in both C20‐DAE and C60‐DAE. The switching efficiency was reversed.

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Periodic B- and N-doped Phenalenyl π-Aggregates: Unexpected Nonlinear Optical Properties by Tuning Pancake π - π Bonding

October 2021

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5 Reads

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4 Citations

Physical Chemistry Chemical Physics

Phenalenyl (PLY) and its derivatives could form one-dimensional π-aggregates through pancake π-π bonding, which would lead to exotic optoelectronic properties. We will highlight the key aspects of the PLY derivatives from the design strategies to exploration of the electronic properties. Here, we primarily construct alternating boron (B)- and nitrogen (N)-doped PLY π-aggregates: dimer[12], trimer[12-1], trimer[12-2], tetramer[12]2, pentamer[12]2-1, pentamer[12]2-2, and hexamer[12]3. The geometric and electronic structures show that the short intermolecular distances of the π-aggregates drive the formation of pancake π-π bonding. Significantly, the molecular structures show periodic changes in the π-aggregates, but the first hyperpolarizabilities (βtot) present unexpected changes, which are found to increase sharply with increasing even layer thickness due to intermolecular charge transfer. The βtot value of hexamer[12]3 (5.72 × 104 a.u.) is 6.4 times that of tetramer[12]2 (8.95 × 103 a.u.), and is 22.4 times that of dimer[12] (2.55 × 103 a.u.). Thus, constructing π-aggregates can significantly improve the second-order NLO response, which is mainly due to intermolecular charge transfer through pancake π-π bonding of the interlayers.


Tuning the NLO response of bis-cyclometalated iridium(III) complexes by modifying ligands: Experimental and structural DFT analysis

March 2021

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122 Reads

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5 Citations

New Journal of Chemistry

Density functional theory (DFT) calculations have been carried out to investigate two synthesized iridium(iii) complexes with substituted Phbd (1-phenyl-2-(pyridin-2-yl)-1H-benzo[d]imidazole) and Crbd (9-(4-(2-(pyridin-2-yl)-1H-benzo[d]imidazol-1-yl)phenyl)-9H-carbazole) as ancillary ligands. The aim of this paper is to study the effect of the substituent on the geometrical structures, electronic and second-order nonlinear optical (NLO) properties, and UV-vis absorption spectra. It is found that the first hyperpolarizabilities can be easily modulated by the introduction of Phbd and Crbd units. The complex with Phbd possesses larger first hyperpolarizability values compared to the complex with Crbd as an ancillary ligand. Significantly, the changes in the first hyperpolarizabilities can be qualitatively explained by means of the charge transfer pattern. It is anticipated that the theoretical investigation of these iridium(iii) complexes will be helpful for designing high performance and versatile NLO materials. © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021.


The Second-Order NLO and TADF Properties of Donor−Acceptor Dihydropyrene – Cyclophanediene System: the Impact of Molecular Architectures and Polarizable Environment

January 2021

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15 Reads

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13 Citations

Journal of Materials Chemistry C

The electro-optical properties (nonlinear optical (NLO) and thermally activated delayed fluorescence (TADF) properties) of negative T-type dihydropyrene (DHP)-cyclophanediene (CPD) photoswitch were studied systematically in this work. An interesting “seesaw” phenomenon...


Metal-free Catalysis for the Markovnikov Hydrosilylation of Styrene

October 2019

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31 Reads

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4 Citations

New Journal of Chemistry

External electric field (EEF), as a metal-free catalyst, catalyzing the Markovnikov hydrosilylation of styrene was studied for the first time. Compared to the field-free situation, the barrier height was almost halved upon application of an EEF with a field strength of 180 ×10-4 au in the direction perpendicular to the “bond axis”. Therefore, the use of EEF not only resolved the questions of separation of homogeneous catalysts from the reaction mixture, but also facilitated the reaction by decreasing its barriers. Furthermore, we found that the lower the energy of transition state (TSX) and the higher the energy of HOMO of reactant (R1’), the lower the barrier height of the hydrosilylation. Hopefully, this study could provide a guide for the experiment of external electric field.


A Possible BC Bonding Formation in Hydroboration of Benzonitrile by External Electric Field

November 2018

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16 Reads

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11 Citations

Physical Chemistry Chemical Physics

Generally, the hydroboration of benzonitrile produces BN containing compound. However, an unprecedented BC bond may be formed in the presence of suitable external electric field (EEF). In reactions of benzonitrile with borane, when EEF is oriented to parallel the positive direction (N→C) of N≡C bond, the barriers of path M are decreased gradually, meaning the pathway of generating BC bond is easier and easier. Accordingly, EEF could influence hydroboration and control selectivity by changing its magnitude and directions.


Citations (22)


... Since last few years, many reports have been published regarding the synthesis and designing of NLO materials [5][6][7][8][9][10][11][12]. NLO is a field of optics that defines the behavior of light in a medium, in which the polarization density behaves non-linearly toward electric field of coming light [13]. ...

Reference:

Change in nonlinear optical response of C24 nanocage upon doping with lithium based superalkalis
Controlling Nonlinear Optical Switch of Diarylethene by Changing Sizes of Fullerene: A Theoretical Study

... [1] Among these, the investigation of switchable NLO properties has emerged as a promising avenue for exploring NLO response and is currently garnering increasing attention. [2] There have been many NLO switches controlled by different stimuli such as redox, [3] temperature, [4] pH [5] and so on. Among them, photochromic molecules with light-induced reversible change of conformation attracted our attention. ...

A Novel Acid-Controlled Second-Order Nonlinear Optical Switch Based on Dimethyldihydropyrene/Cyclophanediene Photoswitch
  • Citing Article
  • January 2022

Journal of Materials Chemistry C

... Generally, smaller S r and larger D means strong CT. 56,57 The definitions of S r and D are given as follows ...

The Second-Order NLO and TADF Properties of Donor−Acceptor Dihydropyrene – Cyclophanediene System: the Impact of Molecular Architectures and Polarizable Environment
  • Citing Article
  • January 2021

Journal of Materials Chemistry C

... Several studies have been reported exploring the effect of OEEFs on chemical reactivity. Some examples include effects in proton transfers process [13,20], S N 2 reactions [21], Menshutkin reaction [22,23], Huisgen reaction [11], ring opening processes [24], effects by rearrangement of solvent environment [23,[25][26][27], enantiomeric discrimination R/S in cycloaddition of dienophiles and stereoselective control of endo/exo isomers in Diels-Alder reaction [8,10], electrophilic aromatic substitutions [28], Markovnikov hydroboration [14], C-H hydroxylation and C=C epoxidation reactions using the iron-oxo complex in active site of cytochrome P450 enzyme [18,29,30] the improve of the natural enzyme activity [31,32] and others [33][34][35][36][37][38][39]. Remarkably, experimental researches applying OEEFs has been reported has continued complement the computational methods proposed, using promising techniques like the Scanning Tunneling Microscopy method (STM) [40,41], the Interfacial Electric Field method (IEF) [19,42], and the Designed Local electric Fields approach (D-LEF) which uses a short-range electric field generated by catalysts and cationic or anionic groups in solution in the vicinity of the reaction center, allowing the electric field to be turned on or off by pH changes, although so far it has not been developed for a larger scale process either [41,43,44]. ...

A Possible BC Bonding Formation in Hydroboration of Benzonitrile by External Electric Field
  • Citing Article
  • November 2018

Physical Chemistry Chemical Physics

... Recently, the use of Oriented-External Electric Fields (OEEFs), through Quantum Mechanical (QM) methods [8][9][10][11][12][13][14][15], has proved to be effective on controlling chemical reactivity and offers the potential to become a sophisticated, catalyst-free experimental approach in organic synthesis [16][17][18]. The effect of an OEEF applied along a specific Cartesian axis regardless of the arbitrary location of the chemical reaction, is related to the orientation of dipole moment (μ) and the amount of charge transfer (Q CT ) of the critical points in the reaction mechanism under investigation, particularly the transition state. ...

The Regulation of Hydroboration of Olefins by Oriented External Electric Field
  • Citing Article
  • October 2018

New Journal of Chemistry

... During the last few decades, some experimental and theoretical scientists have been invested a great deal of effort in designing and synthesizing new nonlinear optical materials at the molecular level [8-10]. Among these NLO materials, organic materials are popular over the conventional inorganic crystalline materials due to its larger NLO response, higher laser damage threshold and easier synthesis [11][12][13][14]. In the design and synthesis of organic molecules, donor/conjugatedbridge/acceptor (D-π-A) structure molecules are favored by researchers [15][16][17]. ...

Stimulating Intra- and Intermolecular Charge Transfer and Nonlinear Optical Response for Biphenalenyl Biradicaloid Dimer under the External Electric Field
  • Citing Article
  • June 2018

Physical Chemistry Chemical Physics

... Our past investigations provide more information for the calculations of electronic dipole moment, molecular polarizability, anisotropy of polarizability, molecular second-order NLO polarizability, and third-order NLO polarizabilities (Muhammad et al. 2009(Muhammad et al. , 2018a(Muhammad et al. , 2015(Muhammad et al. , 2017. ...

The substitution effect of heterocyclic rings to tune the optical and nonlinear optical properties of hybrid chalcones: A comparative study
  • Citing Article
  • February 2018

Journal of Molecular Graphics and Modelling

... M06-2X not only exhibits positive behavior for calculating electronic structures, but it is also widely utilized to calculate β 0 values. 21,22,46 Therefore, the β 0 e values of Rb 3 BeB 6 Be′Rb′ 3 were obtained at both M06-2X/def2-qzvp and MP2/def2-qzvp levels. The electronic spectra were obtained with the time-dependent TD-PBE0/def2-qzvp level. ...

Tuning inter-molecular charge transfer, second-order nonlinear optical and absorption spectra properties of π-dimer under the external electric field
  • Citing Article
  • November 2017

Physical Chemistry Chemical Physics

... In the same task, Muhammad . 11 The DMPFP chalcone orientation during calculations et al. [56] were synthesized similar chalcones with ⟨ ⟩ between 217.00 and 262.00 a.u., respectively, close to our ⟨ ⟩ for the DMPFP. ...

First Principles Study for the Key Electronic, Optical and Nonlinear Optical Properties of Novel Donor-Acceptor Chalcones
  • Citing Article
  • December 2016

Journal of Molecular Graphics and Modelling