The rational design of single-molecule electrical components requires a deep and predictive understanding structure–function relationships. Here, we explore the relationship between chemical sub...

This paper describes the use of a substituent effects study to understand the mechanistic basis for an interfacial Diels-Alder reaction that does not proceed with standard second-order kinetics. Cyclopentadiene (Cp) undergoes a Diels-Alder reaction with a chemisorbed mercaptobenzoquinone to yield an immobilized Diels-Alder adduct. The pseudo-first-order rate constants are not linearly related t...

The conformational preference in normal and reverse anomeric effects is analyzed by taking advantage of the known additivity and transferability of functional group energies defined by the gradient of the electron density. As the anomeric effect has an energetic origin and every change in the electron density produces an energetic change, an explanation of this phenomenon should be based on the...

The group theoretical analysis of the electronic structure of l,4-dihydro-l,4-bis (dicyanoinethylene)triptycene leads to an interesting but rarely documented notion, "charge transfer transition for symmetry forbidden charge transfer interaction" , which was supported by the substituent effects on the charge transfer band shifts. The substituent effects on the charge transfer band shifts were al...

Kinetic substituent effects have been used to examine the catalytic reaction profile of xylose reductase from the yeast Candida tenuis, a representative aldo/keto reductase of primary carbohydrate metabolism. Michaelis-Menten parameters (k(cat) and K(m)) for NADH-dependent enzymic aldehyde reductions have been determined using a homologous series of benzaldehyde derivatives in which substituent...

Benzophenones (BPs) are widely used in UV filters, fragrance enhancers, and plastic additives. In this study, the genotoxicity of 14 BPs was tested using the SOS/umu assay, and the related substituent contribution was disclosed. The results of this study revealed that the major contributor to the genotoxicity of the BPs was the ortho,para-di-substitution, and the increasing hydroxy substitution...