Experimental Data on design, theoretical and correlation of the electronic and optical properties of diethynylphenylthiophene as photovoltaic materials

The article show the date associated with the work previously reported “Design, theoretical and correlation of the electronic and optical properties of diethynylphenylthiophene as photovoltaic materials”, https://doi.org/10.1016/j.molstruc.2019.127093[1]. The authors reported graphics and tables building from of p-PDT, m-PDT, o-PDT, p-ZnPDT, m -ZnPDT and o-ZnPDT calculations as raw date, with the aim of to show electronic and optical properties, which can be analyzed by the reader. In this context, there exists an important number of renewable energies that are substituting the oil and the charcoal be used in the energetic supply. One of these alternatives is the use of solar cells, which can be use in diverse areas like telecommunications, remote systems of monitoring, lighting systems, water treatment systems, and products of consumption. The employment of the organic photovoltaic technology and photosensitized organic materials are based on the use of molecular organic materials for coverings for ceiling and windows of a house that allow the storage of energy. The OPVs and DSSC present π conjugated systems, giving them a high electronic relocated density, which allows catching the radiations with an energy range of wavelengths between 400 and 800 nm. The systems are derived of diethynylphenylthiophene (LMWOM) coupled to phenyldiamine (PD) as spacer, forming hyper conjugated macrocycles (p-PDT, m-PDT, o-PDT, p-ZnPDT, m -ZnPDT and o-ZnPDT). On the other hand, it is reported process electronic relationship with material sensitized and the bibliographic support of the publication topic.


a b s t r a c t
The article show the date associated with the work previously reported "Design, theoretical and correlation of the electronic and optical properties of diethynylphenylthiophene as photovoltaic materials", https://doi.org/10.1016/j.molstruc. 2019.127093 [1] . The authors reported graphics and tables building from of p-PDT, m-PDT, o-PDT, p-ZnPDT, m -ZnPDT and o-ZnPDT calculations as raw date, with the aim of to show electronic and optical properties, which can be analyzed by the reader. In this context, there exists an important number of renewable energies that are substituting the oil and the charcoal be used in the energetic supply. One of these alternatives is the use of solar cells, which can be use in diverse areas like telecommunications, remote systems of monitoring, lighting systems, water treatment systems, and products of consumption. The employment of the organic photovoltaic technology and photosensitized organic materials are based on the use of molecular organic materials for coverings for ceiling and windows of a house that allow the storage of energy. The OPVs and DSSC present π conjugated systems, giving them a high electronic relocated density, which allows catching the radiations with an energy range of wavelengths between 400 and 800 nm. The systems are derived of diethynylphenylthiophene (LMWOM) coupled to phenyldiamine (PD) as spacer, forming hyper conjugated macrocycles ( p -PDT, m -PDT, o -PDT, p -ZnPDT, m -ZnPDT and o -ZnPDT). On the other hand, it is reported process electronic relationship with material sensitized and the bibliographic support of the publication topic.
© 2020 The Author(s

Value of the Data
• These data are important because the distances and complete angles are reported, which have not been treated in relation to a new molecule derived from diethynylphenylthiophene. Likewise, the authors proposed other molecule derived with benzothiphene (BT), which could have best photovoltaic properties.  Table 1 Bond lengths for p -PD, m -PD and o -PD. • The authors reported theoretical data for precursor molecules of macrocycles, the reader can stablish isomeric effects on the photovoltaic properties and improve the design of new molecules in the field. • The readers can perform new theoretical calculations matching the macrocycles from diethynylphenyltiophene and benzothiphene (BT) considering o-m and p-phenyldiamine as spacer. • These molecules can be used as new biomimetic materials to biological macrocycles as porphyrin. This macrocycle allows electronic transport using the metallic ion: iron. The readers can compare the electronic properties with other transition metal in configuration d10, such as: zinc(II).

Data
The distances and angles associated to the structure were calculated with the minimum energy in each case, for each optimized spacer and its respective macrocycle, Fig. 1 and 2 , Table 1 and 2 . The effect of Lewis acid is observed in the Table 3 , in where were reported angles and distances associated to molecule optimized with these conditions. In the Fig. 3 is described the electronic process in a sensitized material, by means of which electronic transport occurs in this   Fig. 4 , the vector relationship with dipolar moment is showed for LM-WOM (1) and macrocycles, which facilities la visibility on a plane specific, Fig. 5 and 6 . The Lewis effect for lineal molecule is observed in the Fig. 7 , stabilizing angles, structure molecular and HOMO-LUMO orbitals and its donor and acceptor capacity in sensitized molecules under typical environmental conditions. In the Table 4 , the authors show the graphical comparison between molecule reported previously and new molecule synthesized in relation to electronic excitations, with the aim the readers can analyse of date and establish structural correlations. Likewise, in the Fig. 8 , the IR spectrum of Synthetized molecule as potential photovoltaic materials derivate of diethynylphenylthiophene and Fig. 9 , the mass spectrum m/z for the new molecule derivated of diethynylphenylthiophene, which has been proposed. Finally, in the Table 5 and 6 is reported

Experimental design and methods
The density functional theory (DFT) approximation as implemented in Gaussian 09, was used for all calculations that were carried out using the B3LYP functional and the 6-31g (2d,p) basis set. Full geometry optimization without symmetry constraints were carried out for all the stationary points. Harmonic frequency analysis allowed us to verify the optimized minima. The local minima were identified when the number of imaginary frequencies is equal to zero. Theoretically, the intensity of the band is expressed in terms of the oscillator strengths (f). Stationary points were modeled in the gas phase (vacuum). The analysis of the changes in electron density for a given electronic transition was based on the electron density difference maps (EDDMs) constructed using the GaussSum suite of programs. The Donor-aceptor capacity is relationshiped to TiO 2 , • OH, • OOH, and PD spectators. The photo-induced excitations of sunlight occur in the donor material. These excitons disseminate the scope of a donor / acceptor interface, where the transfer of electrons to the acceptor takes place. The Fig. 7 allows to reader understad the donate photogenerated electrons to diatomic oxygen to form the superoxide radical anion that can degrades the structure. The scheme of electronic traffic through a sensitized material is builded  for understanding the electronic properties between Donor-Acceptor, which will allow stablish the capacity of the molecule in function of the HOMO-LUMO levels. Finally, the IR and Massspectrum were collected in the Spectrophometric Agilent Cary 630 FTIR with Attenuated Total Reflectance (ATR) and GC-MS Perkin Elmer Clarus 600 T-INTEC. Table 4 Graphic comparison between the electronic excitations corresponding to the previously published molecule and the new synthesized molecule not analyzed.