Department of Chemistry


Date of this Version



Data in Brief 16 (2018), pp. 667–684.


Copyright 2017 The Authors. Published by Elsevier Inc. This is an open access article under the CC BY license.


The Crystallographic data of the α-DIPAB sample was measured using powder X-ray diffraction (PXRD). The crystal structure was also optimized using density functional based method. The calculations were performed both including vander Waals (vdW) interactions and excluding them to quantify the effects of vdW interaction on the crystal formation. The vibrational modes of DIPAB crystal corresponding to the Bromine deficient samples are calculated and presented. These show the origin of drastic change in dielectric response in Br deficient samples as compared to the ideal stoichiometric DIPAB crystal (Alsaad et al. 2018) [4]. Optical properties of an ideal α-DIPAB were calculated using GGA and HSE06 hybrid functional methods implemented in VASP package. We mainly calculated the real and imaginary parts of the frequency-dependent linear dielectric function, as well as the related quantities such as the absorption, reflectivity, energy-loss function, and refractive index of α-DIPAB in the energy window of (0–12) eV.