DOI: 10.5061/dryad.5tb2rbpbg
title: Styrene monomer as potential material for functionalization and design of chromophores for new optoelectronic and NLO polymers conception: DFT study

description: 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 4.43×108 Vm-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.
description: All these output files are derived from atomistic simulations
 using the cormmercial software Gaussian 16.
description: # 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](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 softwar**e.                 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 softwar**e 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 softwar**e 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 softwar**e. ##   Sharing/Access information  Crystal structure of styrene monomer are available on links below:  **Links to associated article**:  -Yasuda et al.( *[Acta Cryst.](https://journals.iucr.org/e)*(2001). [E**57**](https://journals.iucr.org/e/contents/backissues.html), o1189-o1190) [https://doi.org/10.1107/S1600536801019237](https://doi.org/10.1107/S1600536801019237 "Open URL link")  **Experimental Data was derived from the following sources:**      *- Crystallographic Information File (CIF)*            [https://doi.org/10.1107/S1600536801019237/ob6089sup1.cif](https://doi.org/10.1107/S1600536801019237/ob6089sup1.cif "Open URL link")       - *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.