The elucidation of new structure–property relationships in π-conjugated molecules bearing quinoidal moieties is relevance organic electronics applications and as models doped conducting polymers.

Carbon quantum dots have been conjugated with medicinal dihydropyrimidinone molecules to formulate a multifunctional anticancer drug. Benign CQDs impart fluorescence properties, which enable the composite be used for bioimaging.

Time-dependent photoexcitation and optical spectroscopy of pi-conjugated molecules is described using a new method for the simulation of excited state molecular dynamics in extended molecular systems with sizes up to hundreds of atoms. Applications are made to poly(p-phenylene vinylene) oligomers. Our analysis shows self-trapping of excitations on about six repeat units in the course of photoex...

We calculate that significant quantum interference effects can be observed in elastic electron transport through acyclic molecules. Interference features are evident in the transmission characteristics calculated for cross-conjugated molecules; significantly, these effects dominate the experimentally observable conduction range. The unusual transport characteristics of these molecules are highl...

The use of conjugated polymers as active media in organic semiconductor devices demands a deep knowledge of the electronic processes involved at molecular level. Here we report the results obtained from self-consistent molecular dynamics calculations at the CNDO (Complete Neglect of Differential Overlap) level concerning intra-chain charge mobility for two well known polymers: polydiacetylene (...

In previous works we have shown that certain pi-conjugated organic molecules possess nontotally symmetric vibrations that break the maximum hardness (MHP) and minimum polarizability principles (MPP). We have also derived a set of simple rules to determine a priori without calculations whether a particular pi-conjugated organic molecule violates these two principles. In the present work, we gene...

All bent out of shape: The solvent of crystallization effectively enhances the emission of flexible, bent, π-conjugated molecules in the crystalline state owing to control of the packing of the molecules in the structure. Multichromism such as thermochromism and vapochromism also arises from the solvent-controlled packing. This crystalline-state emission is attributable to the flexibility of cy...

Abstract Hybridization effects play a crucial role in determining the electronic properties of hybrid inorganic/organic interfaces. To gain insight into these important interactions, we perform first-principles study based on density-functional theory including spin–orbit coupling, focusing eight representative systems formed by two carbon-conjugated molecules—pyrene and perylene—physisorbed tr...