The molecular structure, UV-visible spectra, and optical properties of D-π-A conjugated organic dye molecules (Disperse Red 1 (DR1) Disperse 73 (DR73)) were analyzed using density functional theory (DFT) time-dependent (TD-DFT) compared with azobenzene molecule to study the effect donor acceptor substituents on properties. performance DFT functionals is investigated B3LYP hybrid three long-rang...

The π-conjugated cation-based phosphate [C(NH2)3]6(PO4)2⋅3 H2O exhibits rare coexistence of wide UV transparency, large second harmonic generation (SHG) response and sufficient birefringence for phase-matching at a short SHG wavelength.

The energy of a graph G, often denoted E(G), is defined to be the sum of the absolute value of the eigenvalues of its adjacency matrix. This graph invariant is very closely connected to a chemical quantity known as the total π-electron energy of conjugated hydrocarbon molecules. Very recently graph energy has become a quantity of interest to mathematicians, and several variations have been intr...

Nanopeapods, consisting of optically active π-conjugated molecules encapsulated inside of the cavity of carbon nanotubes, exhibit efficient photon emission in the visible spectral range. Combining optical experiments with ab initio theory, we show that the puzzling features observed in photoluminescence spectra are of excitonic nature. The subunits though being van der Waals bound are demonstra...

During recent years there have been notorious advances in the development of organic molecules and π-conjugated polymers with two-photon activity, i.e., emission of fluorescence promoted by the molecular absorption of two photons. Novel organic materials have reached very large two-photon activity, and many of them have been processed successfully into nanostructured platforms. In contrast to t...

Bacteriochlorophyll (BChl) c is the main light-harvesting pigment of certain photosynthetic bacteria. It is found in the form of self-assembled aggregates in the so-called chlorosomes. Here we report the results of co-aggregation experiments of BChl c with azulene and its tailored derivatives. We have performed spectroscopic and quantum chemical characterization of the azulenes, followed by sel...

Dihydrogenated boron clusters, H(2)B(n)(-) (n = 7-12), were produced and characterized using photoelectron spectroscopy and computational chemistry to have ladderlike structures terminated by a hydrogen atom on each end. The two rows of boron atoms in the dihydrides are bonded by delocalized three-, four-, or five-center σ and π bonds. The π bonding patterns in these boron nanoladders bear simi...

We have prepared a simple star-shaped oligo(aniline) (TDPB) and characterised it in detail by MALDI-TOF MS, UV/Vis/NIR spectroscopy, time-dependent DFT, cyclic voltammetry and EPR spectroscopy. TDPB is part of an underdeveloped class of π-conjugated molecules with great potential for organic electronics, display and sensor applications. It is redox active and reacts with acids to form radical c...

Fluorophore molecules can be monitored by fluorescence spectroscopy and microscopy, which are highly useful and widely used techniques in cell biology, biochemistry, and medicine (e.g., biomarker analysis, immunoassays, cancer diagnosis). Several fluorescent micro- and nanoparticle systems based on block copolymer micelles and cross-linked polymer networks, quantum dots, π-conjugated polymers, ...