Unusually Long-Wavelength Emissions of Cyclopropanes: New Insight into C-C Bond Homolysis.

Bond homolysis (BHo) is a fundamental concept in chemical-bonding phenomena. To date, research studies on the BHo concept have provided crucial information for understanding the nature of chemical bonding and reactions. Two potential-energy minima, a σ-bonding isomer and a singlet-diradical isomer, have been known to exist in carbon-carbon BHo.

Effects of Internal Electron-Withdrawing Moieties in D-A-π-A Organic Sensitizers on Photophysical Properties for DSSCs: A Computational Study.

D-A-π-A dyes differ from the traditional D-π-A framework having several merits in dye-sensitized solar cell (DSSC) applications. With regard to D-π-A dyes, D-A-π-A dyes red-shift absorption spectra and show particular photostability. Nevertheless, the effects of internal acceptor on the charge transfer (CT) probability are unclear.

First-Principle Characterization of the Adsorption Configurations of Cyanoacrylic Dyes on TiO Film for Dye-Sensitized Solar Cells.

The loading of sensitizers on a semiconductor is crucial for determining the light-harvesting efficiency of dye-sensitized solar cells (DSSCs). The interfacial properties of dyes adsorbed on a TiO film, such as adsorption configurations and adsorption energy, can influence the total amount of dye sensitizers that loads and the stability of a DSSC device. Therefore, it is important to characterize the adsorption properties of sensitizers on TiO films atomically and electronically to ensure rational structure-based dye design for high-performance DSSCs.

Geometrical effects of phospholipid olefinic bonds on the structure and dynamics of membranes: A molecular dynamics study.

The trans isomers of fatty acids are found in human adipose tissue. These isomers have been linked with deleterious health effects (e.g.

Synthesis of the decalin core of codinaeopsin via an intramolecular Diels-Alder reaction.

We describe the synthesis of the decalin core of codinaeopsin (1), a tryptophan-polyketide hybrid natural product with promising antimalarial activity (IC50 4.7 μM, against Plasmodium falciparum), via an intramolecular Diels-Alder (IMDA) reaction. A convergent synthesis was developed to prepare the precursors for the IMDA reaction in 10 steps.

TD-DFT study of the excited-state potential energy surfaces of 2-(2'-hydroxyphenyl)benzimidazole and its amino derivatives.

In this study, we used TD-PBE0 calculations to investigate the first singlet excited state (S(1)) behavior of 2-(2'-hydroxyphenyl)benzimidazole (HBI) and its amino derivatives. We employed the potential energy surfaces (PESs) at the S(1) state covering the normal syn, tautomeric (S(1)-T(syn)), and intramolecular charge-transfer (S(1)-T(ICT)) states in ethanol and cyclohexane to investigate the reaction mechanisms, including excited-state intramolecular proton transfer (ESIPT) and intramolecular charge-transfer (ICT) processes. Two new S(1)-T(ICT) states, stable in ethanol and cyclohexane, were found for HBI and its amino derivatives; they are twisted and pyramidalized.