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

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