A virtual screening approach for electronic properties of conjugated organic materials using semi-empirical molecular orbital theory

Abstract

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Quantitative Structure–Property Relationships for the Electronic Properties of Polycyclic Aromatic Hydrocarbons

“…Thus, it is more convenient to use PM7 to explore different QSPRs and to develop new descriptors with a condition that PM7 calculating properties can be scaled to those of DFT values. Our previous study found that PM6 band gap data could be shifted by a constant to match values calculated using the DFT method . Here, we test if the same observation is applied for the PM7 method.…”

“…Our previous study found that PM6 band gap data could be shifted by a constant to match values calculated using the DFT method. 7 Here, we test if the same observation is applied for the PM7 method.…”

“…A number of more cost-effective methodologies based on quantum chemistry framework have been developed for predicting the electronic properties of organic semiconductor materials. For example, a previous study suggested that semiempirical molecular orbital (MO) could be used to predict trends in band gaps for molecules within a given class since these properties differed from those calculated by more accurate density functional theory (DFT) by only shifting constants. Another approach is to couple a “solvation” model with DFT to include condensed-phase effects in predicting the electronic properties of organic solids .…”

Spirooxazine-based multifunctional molecular switches with tunable photochromism and nonlinear optical response

“…Computational models for the determination of reliable structures of conjugated compounds have been devised previously. [54][55][56] Density Functional Theory (DFT) at the hybrid B3LYP/ 6-31G(d) level 21,22 has been shown to reproduce good geometrical parameters with respect to experimental X-ray crystal diffraction data. Time-dependent DFT (TDDFT) 57,58 is a useful tool to compute the linear and nonlinear molecular properties due to the desired compromise between computational efficiency and accuracy.…”

Topography of Scalar Fields: Molecular Clusters and π-Conjugated Systems

“…For the present work, some weakly bound molecular clusters, , namely, (CO 2 ) 5 , (C 6 H 6 ) 4 , (CH 3 OH) 3 , (HCl) 4 , and (H 2 O) 9 clusters, and few π-conjugated systems, namely, heptacene, annulene, C 38 H 22 , and β-carotene, are chosen as test systems. Further, the methodology for topography mapping of large molecules and clusters with the use of MTA is also tested out.…”