2D- and 3D-QSRR Studies of Linear Retention Indices for Volatile Alkylated Phenols

In this study, 29 volatile alkylated phenols were subjected to a quantitative structure retention relationships (QSRR) studies; we have developed two- and three-dimensional quantitative structure retention relationships (2D- and 3D-QSRR) for this series; and these molecules were subjected to a 2D-QSRR analysis for their retention property using stepwise multiple linear regression (MLR) and 3D-QSRR analysis using partial least squares (PLS). The 28 descriptors are calculated for the 29 molecules using the ChemOffice and ChemSketch software to construct 2D-QSRR model. The 3D-QSRR models were constructed using comparative molecular field analysis (CoMFA) method. The models were used to predict the linear retention indices of the test set compounds, and agreement between the experimental and predicted values was verified. The statistical results indicate that the predicted values are in good agreement with the experimental results (r2 = 0.980; r2CV = 0.977 and r2 = 0.998; r2CV = 0.959 for MLR and CoMFA methods, respectively). To validate the predictive power of the resulting models, external validation multiple correlation coefficient was calculated; in addition to a performance prediction power, this coefficient has a favorable estimation of stability for the two methods (rtest = 0.938 and rtest = 0.955 for MLR and CoMFA methods, respectively)

New Small Compounds Based on Thienylenevinylene with D-A-D Structure for BHJ Applications: Theoretical Study

In this work, ten new small molecules based on Thienylenevinylene as a donor and heterocyclic group A as acceptor of electrons with the donor-acceptor-donor D-A-D structure were studied by density functional theory (DFT) and time-dependent DFT (TDDFT) methods using the Gaussian09 program. The geometric and electronic properties of these compounds have been analyzed and reported by using the DFT /B3LYP level with 6-31G (d,p) basis set. Thus, we calculated the optical properties (absorption/emission) using the TDDFT/CAM-B3LYP/6-31G (d,p) method. The influence of the change of acceptor (π-linker) on the electrochemical, photovoltaic and optic properties has been investigated and discussed. The studied compounds have low energy gap which decreases by going from C1 to C10, this improve the intramolecular charge transfer in these molecules. This work shows that the studied compounds are promising and have good properties for optoelectronic and photovoltaic applications, especially in BHJ solar cells with maximum power conversion efficiency (PCE) of 10% for C7 and C9. DOI: http://dx.doi.org/10.17807/orbital.v12i4.152