The influence of several substituents on the ring-opening elementary step of cyclobutene-like systems is analyzed computationally in detail. We focus on trans-1,2-disiloxycyclobutene-like molecules. Electronic effects (hyperconjugation and π delocalization) and geometrical constraints are decoupled and allow for an instructive analysis. It is found that the energy difference between closed and ...

Sublattice melting is the loss of order one lattice component in binary or ternary ionic crystals upon increase temperature. A related transition has been predicted colloidal crystals. To understand nature this transition, we study delocalization self-assembled, size asymmetric using a generalized molecular dynamics model. Focusing on BCC lattices, observe smooth change from localized-to-deloca...

amide-iminol tautomerism was studied for ionized oxamic acid (oa+•) in the gas phase using thedft method with the ub3lyp functional and various basis sets {6-31++g(d,p), 6-311+g(d,p), and augcc-pvdz}. among twenty tautomers-rotamers possible for oa+•, eleven isomers were found to bethermodynamically stable. similarly as for the neutral molecule, ionization (oa → oa+• + e) favors theamidization ...

the concept of resonance assisted hydrogen bond (rahb), which usually occurs in b diketons, has a remarkable role in chemistry. these molecules, which contain heteroatom particularly o and n, are species with biological interest in protein folding and dna pairing. therefore, the amplification of hydrogen bonds strength by substituents may be important in life sciences. in the current research, ...

The non-Hermitian skin effect (NHSE) in lattice systems depicts the exponential localization of eigenstates at system's boundaries. It has led to a number counter-intuitive phenomena and challenged our understanding bulk-boundary correspondence topological systems. This work aims investigate how NHSE in-gap edge states compete with each other, several representative static periodically driven 1...