Abstract In polymer mechanochemistry, mechanosensitive molecules (mechanophores) are activated upon elongation of anchored arms. The reactivity a mechanophore can be influenced by variety structural factors, including the geometry attachment arms and nature eventual substituents. Here we investigate stereoelectronic effects in force-accelerated Diels–Alder reactions using CoGEF (Constrained Geo...

This research has demonstrated the utility of a rigorously calibrated, molecular mechanics/semiempirical quantum mechanical protocol for developing stereoelectronic (Tolman) maps for phosphine ligands. A computational analysis of alkyl and aryl phosphines in common usage suggests that these ligands are quite similar stereoelectronically. A noticeable gap in the Tolman map for common phosphines ...

Stereoelectronic effects is a bridge between structure and reactivity [1]. Anomeric effect plays an important role in the domain of stereoelectronic interaction and can be used for description of several unusual phenomena. Intramolecular negative hyperconjugation is also known as anomeric effect [2]. In anomeric effect, both donor (lone pairs) and acceptor groups (electronegative elements) coex...

A polypeptide chain can adopt many conformations. Yet, the sequence of its amino acid residues directs folding to a particular native state.1 The loss of conformational entropy associated with folding destabilizes the native state. This destabilization is overcome by the hydrophobic effect, hydrogen bonds, other noncovalent interactions, and disulfide bonds.2 We have identified another force th...