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Styrene monomer as potential material for functionalization and design of chromophores for new optoelectronic and NLO polymers conception: DFT study

Cite this dataset

Noudem, Patrick; Fouejio, David; Mveme, Côme Damien Désiré; Zekeng, Serge Sylvain (2024). Styrene monomer as potential material for functionalization and design of chromophores for new optoelectronic and NLO polymers conception: DFT study [Dataset]. Dryad. https://doi.org/10.5061/dryad.5tb2rbpbg

Abstract

Using Density functional theory (DFT), we have studied the intrinsic properties of styrene. We determine firstly: optimized structures, structural parameters, and thermodynamic properties to make our simulations more realistic to experimental results and check the stability.  We secondly investigate optoelectronic, electronic, and global descriptors, transport properties of holes and electrons, NBO analysis, absorption, and fluorescence properties. We finally study NLO:1st and 2nd order hyperpolarizability, 2nd and 3rd order optical susceptibilities, hyper-Rayleigh scattering hyperpolarizability, EOPE, DC-KERR effects, and quadratic refractive index. The bandgap energy Eg = 5.146 eV and dielectric constant show that styrene is a good insulator with an average electric field value of 4.43×10Vm-1. Thermodynamic findings show that our molecule is thermodynamically and chemically stable. Electron and hole reorganization energies of 0.393 eV and 0.295 eV, respectively, show that styrene is more favorable to hole transport than electron transport. Styrene is transparent with linear refractive index n = 1.750 and quadratic . At the NLO, styrene has a non-zero value of which confirms the existence of first-order nonlinear optical activity. Globally the study shows that the styrene monomer is suitable for the architecture design of new polymer materials for NLO applications and optoelectronic by functionalization.

README: Styrene monomer as potential material for functionalization and design of chromophores for new optoelectronic and NLO polymers conception: DFT study

https://doi.org/10.5061/dryad.5tb2rbpbg

We have submitted many families of data in the Dryad dataset: Inputs files, Chk files, Output files, Crystallographic information.

  Description of the data and file structure

  •   Crystallographic information ( Crystallographic information file.cif)

                This file contains information on experimental data of diffraction of styrene monomer. We can extract from the file, experimental values of bond length and valence angles. This file can be open with GaussView 6.0.16 software.

                Cartesian coordinates of all atoms in the styrene monomer are available here. Any computational Chemistry software can be used for the 3D visualization of structures(GaussView, Avogadro). Here, the first column is the labelling of the atoms in the structure, the second column is the atomic numbers, whereas the X, Y and Z columns are the coordinates of each atoms.

                Other important experimental information related to styrene monomer can be obtained in the reference Yasuda et al. [60] in the main text.

  •   Inputs files

 We present many input files issues from GaussView 6.0.16 software which is good for modelisation of atomic structures.  These files have the .GIF extension

 As input, we present:

   OPT_STYRENE_B3LYP.GIF

   OPT_STYRENE_WB97XD.GIF

   OPT_STYRENE_B3LYP_Q_1.GIF

   ENERGY_STYRENE_B3LYP_Q_0_1.GIF

   ENERGY_STYRENE_B3LYP_Q_0-1.GIF

   ENERGY_STYRENE_B3LYP_Q_1_0.GIF

   ENERGY_STYRENE_B3LYP_Q-1_0.GIF

      These energy files contain needed syntax to calculate very well some transport and electronic parameters. The Optimization files contains initial structures used for B3LYP and WB97XD calculations.

    These files can be open with GaussView 6.0.16 software or Avogadro software.

  •      output files
      This family of  files has the .OUT extension. They are results of Gaussian calculations based on information contains in the inputs files. We present here some files:
 OPT_STYRENE_B3LYP.OUT  

   OPT_STYRENE_WB97XD.OUT  

   OPT_STYRENE_B3LYP_Q_1.OUT  

   ENERGY_STYRENE_B3LYP_Q_0_1.OUT  

   ENERGY_STYRENE_B3LYP_Q_0_1.OUT  

   ENERGY_STYRENE_B3LYP_Q_0-1.OUT  

   ENERGY_STYRENE_B3LYP_Q_1_0.OUT  

   ENERGY_STYRENE_B3LYP_Q-1_0.OUT  

   GAMMA_STYRENE_WB97XD_1064NM.OUT  

From this output files, coupling to mathematics expressions we reach to presented results.

  Energy files present results of energy calculation for electronic calculation and transport properties. From optimization output we have numerical structure that are been use in comparison with experimental one. The gamma output file indicates how to have NLO properties of second order at a specific frequency.

These files can be open with GaussView 6.0.16 software or Avogadro software.

  •   chk files (Gaussian checkpoint file)

  A CHK is a Gaussian checkpoint file. The extension is .chk.

some chk files are proposed. A quantum calculation provide 3 important files: input, chk and output.

 From above inputs files any user can produce they own chk and output files at the end of normal calculation.

 Chk also contains datas on electronic properties.

These files can be open with GaussView 6.0.16 software.

  Sharing/Access information

 Crystal structure of styrene monomer are available on links below:

 Links to associated article:

 -Yasuda et al.( Acta Cryst.(2001). E*57*, o1189-o1190)

https://doi.org/10.1107/S1600536801019237

 Experimental Data was derived from the following sources:

     - Crystallographic Information File (CIF)

           https://doi.org/10.1107/S1600536801019237/ob6089sup1.cif

      - Structure factor file (CIF format)

    https://doi.org/10.1107/S1600536801019237/ob6089Isup2.hkl

  Code/Software

 Along this study, time-dependent density functional theory (TD-DFT) was used to study the excited states of styrene monomer including absorption and emission spectra, while DFT was used for other properties.

 GaussView 6.0.16 software was used for modeling and data visualization, while Gaussian 16 software was used for all atomistic calculations, such as structural, thermodynamic, electronic, optoelectronic and NLO properties.

We optionally used Gaussum software for uv-vis properties.

Methods

All these output files are derived from atomistic simulations using the cormmercial software Gaussian 16.